Jan 1, 2010 · Abstract. A brief overview over the foundations and modern variants of the relativistic effective core potential method, i.e., energy-consistent and shape-consistent ab initio pseudopotentials as well as ab initio model potentials, is given. The energy-consistent ab initio pseudopotential approach is discussed in more detail, focussing on the ... By integrating effective core potentials with Ferminet, this work has achieved multiple excited state calculations with a precision comparable to experimental results, marking a significant advancement in practical applications and setting a new standard for theoretical excited state calculations. The essence of atomic structure …Effective core potential integral and gradient evaluations are accelerated via implementation on graphical processing units (GPUs). Two simple formulas are proposed to estimate the upper bounds of ...The performance of popular Hartree-Fock-based effective core potentials in Hartree-Fock and density functional calculations of 3d transition metals has been evaluated by basis-set convergence studies for ten cases: the equilibrium bond dissociation energy (De) for dissociation of ground-state Ti2 to ground and excited atoms, the ground-state …Effective core potentials (ECPs) are a useful means of replacing the core electrons in a calculation with an effective potential, thereby eliminating the need for the core basis functions, which usually require a large set of Gaussians to describe them. In addition to replacing the core, they may be used to represent relativistic effects, which ...Effective Core Potential (ECP) Basis Sets . Svante Hedström, Batista Lab, Yale University . Tips and suggestions . If only one basis set (with ECP) is used for all atoms, it can be …The analytical determination of second derivatives for ECP wavefunctions is the subject of the present paper. 2. Geaeral derivative formulas The form of the effective core potential used in this work at a given atom C is L ~ T ~ I11n> [U, (r) UL (r)]<ltn~ (1) 1=0 m - l where L 1 is the largest angular momentum quantum number appearing in the ... Effective core potentials. Pseudopotentials (effective core potentials, ECPs) may be defined at the beginning of BASIS blocks. The general form of the input cards is. which defines a pseudopotential for an atom specified either by a chemical symbol or a group number. The ECP specification may consist either of a single keyword, which references ... We construct correlation-consistent effective core potentials (ccECPs) for a selected set of heavy atoms and f elements that are currently of significant interest in materials and chemical applications, including Y, Zr, Nb, Rh, Ta, Re, Pt, Gd, and Tb. As is customary, ccECPs consist of spin–orbit (SO) averaged relativistic effective potential …Effective core potentials derived from these revised pseudo‐orbitals were used to compute potential energy curves for the ground states of F 2, Cl 2, and LiCl and the results are compared with previous all‐electron and effective potential calculations. Our effective potentials yield dissociation energies and bond lengths which are in ...The ability to efficiently and accurately predict solid-state geometries of lanthanide coordination compounds efficiently and accurately is central for the design of new ligands capable of forming stable and highly luminescent complexes. Accordingly, we present in this paper a report on the capability of various ab initio effective core potential calculations in reproducing the coordination ...This Letter proposes an accurate scheme using frozen core orbitals, called the frozen core potential (FCP) method, to theoretically connect model potential calculations to all-electron (AE) ones. The present scheme is based on the Huzinaga-Cantu equation combined with spin-free relativistic Douglas-Kroll-Hess Hamiltonians.The ground state geometries of small anionic Ag − n (n=2–9) clusters were determined in the framework of the Hartree–Fock procedure employing a relativistic effective core potential (RECP) accounting for core–valence correlation (CVC) effects. Large scale configuration interaction (CI) calculations for 5s electrons only were carried …The effective core potential (ECP) method is modified to include frozen orbitals in order to improve the description of the outer core-valence interactions. Applications are made to the Sc, Ni and Pd atoms and several compounds containing these.Recently methods have been developed [L. R. Kahn, P. Baybutt, and D. G. Truhlar, J. Chem. Phys. 65, 3826 (1976)] to replace the core electrons of atoms by ab initio effective core potentials (ECP). Valence‐electron calculations are reported on the ground states of HF, F2, HCl, LiCl, and Cl2 using ECP's for F and Cl, and the results are compared to all‐electron calculations. Significant ...Abstract: The ab initio model potential method and its applications to atoms, molecules, and solids are reviewed here stressing its main characteristic of enabling a common computational strategy for effective core potential calculations in molecules and embedded cluster calculations of defects in solids and surface chemistry. As an effective …Relativistic quantum mechanical techniques based on the Dirac-Fock equation and relativistic effective core potentials are outlined. All-electron results and the corresponding results obtained through the use of RECPs are compared, when all-electron results are available. Representative results on the ground and excited electronic states are also presented.We propose large-core correlation-consistent pseudopotential basis sets for the heavy p-block elements Ga-Kr and In-Xe. The basis sets are of cc-pVTZ and cc-pVQZ quality, and have been optimized ...Sometimes this question also implies the explicit declaration of an external pseudopotential or Effective Core Potential (ECP). New basis sets and ECPs are published continuously in specialized journals all the time. The same happens with functionals for DFT calculations. The format in which they are published is free and usually only a list of ...An effective core potential system has been developed for heavy atoms in which relativistic effects are included in the effective potentials (EP). The EP's are based on numerical Dirac--Hartree--Fock calculations for atoms and on the Phillips--Kleinman transformation with other aspects similar to the treatments of Goddard and Melius and Kahn ...Ab initio effective core potentials (ECP’s) have been generated to replace the innermost core electron for third‐row (K–Au), fourth‐row (Rb–Ag), and fifth‐row (Cs–Au) atoms. The outermost core orbitals—corresponding to the ns 2 np 6 configuration for the three rows here—are not replaced by the ECP but are treated on an equal footing with …In our previous work we examined DFT using all-electron basis sets, but approaches incorporating effective core potentials (ECPs) are effective in reducing computational expense. With this in mind, our efforts were expanded to include evaluation of the performance of the basis set derived to approximate such an approach as well on …The method is tantamount to computing an effective core potential on the fly, by efficiently subsampling the core regions with independent sidewalks. The removal of fluctuations in the core region enables also the dynamic in the valence region to be accelerated using a process with two time steps. As a function of the total number of …Functional Theory Methods and Effective Core Potential: Prediction of Heats of Formation and Ionization Potentials for First Row Transition Metal Complexes Yue Yang, Michael N. Weaver and Kenneth M. Merz. Jr.* Quantum Theory Project Department of Chemistry University of Florida Gainesville, FL e-mail: [email protected] the transition metals atoms (Au), we used the [SD (60, MDF)] scheme to describe the effective core potential (ECP) 50,51. Accordingly, the normal optimization convergence criteria have been ...Jul 7, 2015 · Effective core potential integral and gradient evaluations are accelerated via implementation on graphical processing units (GPUs). Two simple formulas are proposed to estimate the upper bounds of the integrals, and these are used for screening. A sorting strategy is designed to balance the workload between GPU threads properly. A two-component quasirelativistic Hamiltonian based on spin-dependent effective core potentials is used to calculate ionization energies and electron affinities of the heavy halogen atom bromine through the superheavy element 117 (eka-astatine) as well as spectroscopic constants of the homonuclear dimers of these atoms.Feb 11, 2021 · We propose a Monte Carlo method which exploits that core regions are physically independent in a molecule to almost remove their contribution to the numerical cost. The method is tantamount to computing an effective core potential on the fly, by efficiently subsampling the core regions with independent sidewalks. The removal of fluctuations in the core region enables also the dynamic in the ... Relativistic Effective Core Potential Method 2. The Effective Core Potential Method III 2.1. General Theory As mentioned above, the procedure is based on the conception that the chemical effects are essentially determined by the valence electrons only, the core electrons shielding the nucleus. Accordingly, the one basicWe introduce new correlation consistent effective core potentials (ccECPs) for the elements I, Te, Bi, Ag, Au, Pd, Ir, Mo, and W with $4d$, $5d$, $6s$ and $6p$ valence spaces. These ccECPs are given as a sum of spin-orbit averaged relativistic effective potential (AREP) and effective spin-orbit (SO) terms. The construction involves several steps with increasing refinements from more simple to ...We introduce new correlation consistent effective core potentials (ccECPs) for the elements I, Te, Bi, Ag, Au, Pd, Ir, Mo, and W with 4d, 5d, 6s, and 6p valence spaces. These ccECPs are given as a sum of spin-orbit averaged relativistic effective potential (AREP) and effective spin–orbit (SO) terms.It is well known that quantum-chemical calculations based on the Schrödinger equation give poor results for compounds containing heavy elements because the Schrödinger equation is nonrelativistic. 1 One of the most widely applied methods to include relativity in electronic structure methods is the use of relativistic effective core potentials …Effective core potentials (ECPs) are crucial in applying quantum chemical methods to heavier elements. The associated ECP integrals are among the most difficult one-electron integrals to calculate. In Q-Chem 5.0, a new state-of-the-art ECP integral engine was introduced, exploiting efficient screening and recurrence relations.The relevant key words are, for example, B3LYP/Gen pseudo=cards. Also, the effective core potential and the related basis set need to be placed explicitly after the coordinates of atoms in the ... An effective core potential is a basis function (a pseudo -orbital) that is used to “substitute” the inner (core) electrons of an atom. The pseudo-orbitals are formulated to be nodeless in the core region ( Figure 1 ). 4 It provides a relativistic effective potential for each core orbital eliminating the need for core basis functions and ... Jan 1, 2002 · Introduction. Effective core potential (ECP) approaches are almost as old as quantum mechanics [1, 2], but it was only during the last three decades that they became one of the mostly used approximate methods in both relativistic wavefunction-based ab initio quantum chemistry as well as corresponding density functional theory (DFT) schemes. We would like to show you a description here but the site won't allow us.The SDD effective core potential basis set is not suitable for the bond length calculation for PBDEs. The results of the two methods are close to the experimental data, while the all-electron basis set is more suitable for the bond length calculation for PBDEs than the SDD effective core potential basis set. The results show that the …A method is described for obtaining l‐dependent relativistic effective core potentials (ECPs) from Dirac–Fock self‐consistent field atomic wave functions. These potentials are designed for use in nonrelativistic (NR) valence electron Hartree–Fock calculations on atoms and molecules. The novel aspect of this approach involves the averaging of the separately …The binary-encounter-Bethe (BEB) model of Kim and Rudd for total ionization cross-sections by electron impact is re-examined when the target is an atom with principal quantum number n⩾3, or a molecule consisting of one or more atoms with n⩾3.It is shown that the use of relativistic effective core potential (RECP) for heavy atoms removes the need for the empirical scaling used previously.We suggest a new contraction of the basis sets associated with the Hay-Wadt relativistic effective core potentials (RECPs) for the main group and transition metal atoms. These bases are more suitable for density functional theory investigations than the previous 'double-ζ' contractions based upon Hartree-Fock atomic results. The original Hay ...Our method involves a hybrid of the Stuttgart semiempirical effective core potential and the compact effective potential (CEP) potential, and it uses a newly optimized polarized valence triple-ζ basis set. The combination of the new ECP and the new polarized valence triple-ζ basis set for Al is called the Minnesota effective core (MEC) method ...Calculate electronic excited states using neural networks with effective core potential. The essence of atomic structure theory, quantum chemistry, and computational materials science is solving the multi-electron stationary Schrödinger equation. The Quantum Monte Carlo-based neural network wave function method has surpassed …Effective core potential (ECP) integrals are amongst the most difficult one-electron integrals to calculate due to the projection operators. The radial part of these operators may include r⁰, r ...有效芯势（Effective Core Potential, ECP）包括赝势（Pseudopotential, PP）和模型芯势（Model Core Potential, MCP）。 量子化学计算中的PP与平面波计算中的PP并无本质差别，只不过表示为简明的解析式形式。 包括BDF在内的大部分量子化学软件都支持PP，而支持MCP的量子化学软件 ...May 7, 2021 · Besides, for these heavier elements the relativistic effects become important. One way to solve both problems simultaneously is to fit an effective core potential (ECP) to describe the core electrons using relativistic calculations, reducing the computational problem by treating only the valence electrons explicitly [22, 25, 27]. Most ECP ... The title compounds, [AnO2(H2O)5]n+, n = 1 or 2 and An = U, Np, and Pu, are studied using relativistic density functional theory (DFT). Three rather different relativistic methods are used, small-core effective core potentials (SC-ECP), a scalar four-component all-electron relativistic method, and the zeroeth-order regular approximation. The methods provide similar results for a variety of ...The effective core potential (ECP) approach is one of the oldest and still one of the most frequently used methods in relativistic quantum chemistry [ 1, 2 ]. …Effective core potential integral and gradient evaluations are accelerated via implementation on graphical processing units (GPUs). Two simple formulas are proposed to estimate the upper bounds of the integrals, and these are used for screening. A sorting strategy is designed to balance the workload between GPU threads properly.A consistent set of ab initio effective core potentials (ECP) has been generated for the main group elements from Na to Bi using the procedure originally developed by Kahn. The ECP's are derived from all‐electron numerical Hartree-Fock atomic wave functions and fit to analytical representations for use in molecular calculations. For Rb to Bi the ECP's are generated from the ...Results of extensive all-electron and effective core potential (ECP) ab initio calculations on the ground state properties of ArH +, KrH + and XeH + are reported. It is demonstrated that, for the equilibrium distance and harmonic frequency, the ECPs combined with a hydrogen basis set of sufficient size and flexibility lead to an accuracy quite similar to the most sophisticated all-electron ... The present manuscript discusses the two branches of e ective core potential (ECP) approaches, i.e., the model potential (MP) and the pseudopotential (PP) tech-niques. The main focus is on those ECP schemes which proved to be successful in atomic and molecular relativistic electronic structure calculations during the past The FCH potential (the self-consistent field resulting from the core-hole orbital constraint) defines a full spectrum of effective single-particle orbitals, which can be computed explicitly up to high energies in order to determine the transition probabilities, or the associated core-excited spectral function (related to the imaginary part of ...9 Effective Core Potentials. 9.1 Introduction; 9.2 ECP Fitting; 9.3 Built-In ECPs. 9.3.0.1 Combining ECPs; 9.3.0.2 Examples; 9.4 User-Defined ECPs; 9.5 ECPs and Electron Correlation; 9.6 Forces and Vibrational Frequencies with ECPs; 9.7 A Brief Guide to Q-Chem ’s Built-In ECPs; 10 Exploring Potential Energy Surfaces: Critical Points and ...The basic assumptions of quantum chemical ab initio valence-only (VO) schemes, i.e., pseudopotential and modelpotential approaches, are briefly discussed. Both effective core potential schemes lead to a reduction of the computational effort for wavefunction-based as well as density functional theory electronic structure calculations …The electronic ground states of lanthanide atoms span the range from a closed-shell singlet (Yb 1 S) to nonet (Gd 9 D°). 1,2 The many low-lying excited states, multireference character, and relativistic effects add further complexity to their electronic structures. 3-5 Both relativistic all-electron methods and effective core potential (ECP ...Ab initio effective core potentials (ECP's) have been generated to replace the Coulomb, exchange, and core‐orthogonality effects of the chemically inert core electron in the transition metal atoms Sc to Hg. For the second and third transition series relative ECP's have been generated which also incorporate the mass-velocity and Darwin relativistic effects into the potential.Fermionic Neural Network with Effective Core Potential. Deep learning techniques have opened a new venue for electronic structure theory in recent years. In contrast to traditional methods, deep neural networks provide much more expressive and flexible wave function ansatz, resulting in better accuracy and time scaling behavior.Introduction In recent years, the effective core-potential (ECP) method for molecular calculations has gained con- siderable attention (see reviews [1,2]). This pro- cedure allows one, in the framework of well-devel- oped nortrelativistic methods of calculation, both to reduce significantly the number of electrons under consideration and to ...A method is described for obtaining l‐dependent relativistic effective core potentials (ECP s) from Dirac-Fock self‐consistent field atomic wave functions.These potentials are designed for use in nonrelativistic (NR) valence electron Hartree-Fock calculations on atoms and molecules.We introduce new correlation consistent effective core potentials (ccECPs) for the elements I, Te, Bi, Ag, Au, Pd, Ir, Mo, and W with 4d, 5d, 6s, and 6p valence spaces. These ccECPs are given as a sum of spin-orbit averaged relativistic effective potential (AREP) and effective spin-orbit (SO) terms.It is well known that quantum-chemical calculations based on the Schrödinger equation give poor results for compounds containing heavy elements because the Schrödinger equation is nonrelativistic. 1 One of the most widely applied methods to include relativity in electronic structure methods is the use of relativistic effective core potentials …The ground state geometries of small anionic Ag − n (n=2–9) clusters were determined in the framework of the Hartree–Fock procedure employing a relativistic effective core potential (RECP) accounting for core–valence correlation (CVC) effects. Large scale configuration interaction (CI) calculations for 5s electrons only were carried …The effective core potential operators of the functional form first proposed by Kahn et al. 4, 5 are widely used today. The only effort in using them in a molecular calculation rests in the evaluation of their one-electron integrals which are their matrix elements with the Cartesian Gaussian functions of the basis set.Accordingly, we present in this paper a report on the capability of various ab initio effective core potential calculations in reproducing the coordination polyhedron geometries of lanthanide complexes. Starting with all combinations of HF, B3LYP and MP2(Full) with STO-3G, 3-21G, 6-31G, 6-31G* and 6-31+G basis sets for [Eu(H2O)9]3+ and closing ...Numerically cheap single-core subsamplings have been used to build improved estimators for molecular properties in the variational Monte Carlo framework. The resulting estimators depend only on the valence electron positions and can be thought of as an exact effective core potential for the total energy. WeIn previous work we have shown that the PBE0 hybrid density functional method with the MG3 all-electron basis set is an accurate method for calculating the atomization energies of small aluminum clusters (Al 2-Al 7).However, the MG3 basis set is very expensive for molecules much larger than Al 13; therefore, we have developed a new effective core …Fermionic Neural Network with Effective Core Potential. Deep learning techniques have opened a new venue for electronic structure theory in recent years. In contrast to traditional methods, deep neural networks provide much more expressive and flexible wave function ansatz, resulting in better accuracy and time scaling behavior.The use of the effective core potential or pseudopotential approvimation [2] (ECPA) will enable one to circum- vent tins practical difficulty and to open a way of ap plymg the energy gradient method to systems s^ich as transition metal complexes 2. Methods In the ECPA, core electrons are omitted and the ef- fective local or.e-electron potential ...Very recently, we introduced a set of correlation consistent effective core potentials (ccECPs) constructed within full many-body approaches. By employing significantly more accurate correlated approaches, we were able to reach a new level of accuracy for the resulting effective core Hamiltonians. We also strived for simplicity of …Effective Core Potential methods are classified in two families, according to their basic grounds. On the one hand, the Pseudopotential methods (PP) rely on an orbital transformation called the pseudoorbital transformation and they are ultimately related to the Phillips-Kleinman equation [2]. On the other hand, the Model Potential methods (MP ...For geometry optimizations, the SDD basis set with effective core potential (ECP) was chosen to describe gold and iodine and 6-31G(d) basis set was employed for all other atoms. 17 This basis set combination will be referred to as BS1. Frequency calculations were carried out at the same level of theory as those for structural optimization.The effective core potential (ECP) method is modified to include frozen orbitals in order to improve the description of the outer core-valence interactions. Applications are made to the Sc, Ni and Pd atoms and several compounds containing these.Relativistic Effective Core Potential Method 2. The Effective Core Potential Method III 2.1. General Theory As mentioned above, the procedure is based on the conception that the chemical effects are essentially determined by the valence electrons only, the core electrons shielding the nucleus. Accordingly, the one basicDec 16, 2020 · The pseudopotential must be used with a compatible basis set. Gaussian supports a new effective core potential (ECP) input format (similar to that used by ExtraBasis) which is described in the Format tab. Without any options, this keyword defaults to Pseudo=Read. However, the Cards option is by far its most-used mode. This is commonly accomplished by introducing effective core potentials (ECPs) or closely related pseudopotentials, that open opportunities to study systems with hundreds of valence electrons. ... the nonlocal integrals can be carried out explicitly saving thus the computational time while generating a different effective potential and ...We introduce new correlation consistent effective core potentials (ccECPs) for the elements I, Te, Bi, Ag, Au, Pd, Ir, Mo, and W with 4d, 5d, 6s and 6p valence …Low-lying potential energy curves of the IBr molecule are calculated by a combination of the equation of motion coupled cluster method and the spin-orbit multireference configuration interaction with single excitations, employing in both cases accurate relativistic effective core potentials and an extended valence basis set.Our method involves a hybrid of the Stuttgart semiempirical effective core potential and the compact effective potential (CEP) potential, and it uses a newly optimized polarized valence triple-ζ basis set. The combination of the new ECP and the new polarized valence triple-ζ basis set for Al is called the Minnesota effective core (MEC) method ...In order to extend neural network electronic structure cal-culations to larger systems, the computation complexity has to be reduced and one helpful approach is the so-called effective core potential (ECP) method (also known as pseudopotential). See Ref. [21] for a review. Electrons in each system can be divided into core electrons and valence ...Feb 11, 2021 · We propose a Monte Carlo method which exploits that core regions are physically independent in a molecule to almost remove their contribution to the numerical cost. The method is tantamount to computing an effective core potential on the fly, by efficiently subsampling the core regions with independent sidewalks. The removal of fluctuations in the core region enables also the dynamic in the ... The exception is the 3-21G basis set and its polarized counterpart, where more differences between functionals can be observed. These two bases resulted in the largest dispersion. The DZP all electron basis together with the cc-PVDZ, Def2-SVP and SBKJC(p) effective core potential basis showed the lowest dispersion of the angles - about 2°.A new contraction of the basis sets associated with the Hay-Wadt relativistic effective core potentials (RECPs) for the main group and transition metal atoms are suggested, more suitable for density functional theory investigations than the previous 'double-ζ' contractions based upon Hartree-Fock atomic results. We suggest a new contraction of the basis sets associated with the Hay-Wadt ...Jan 1, 2015 · The effective core potential (ECP) approach is one of the oldest and still one of the most frequently used methods in relativistic quantum chemistry [ 1, 2 ]. Following chemical intuition, an atom is partitioned into a core and a valence electron system. The chemically inert core of the atom is considered to be frozen. We propose large-core correlation-consistent pseudopotential basis sets for the heavy p-block elements Ga-Kr and In-Xe. The basis sets are of cc-pVTZ and cc-pVQZ quality, and have been optimized ...In previous work we have shown that the PBE0 hybrid density functional method with the MG3 all-electron basis set is an accurate method for calculating the atomization energies of small aluminum clusters (Al2−Al7). However, the MG3 basis set is very expensive for molecules much larger than Al13; therefore, we have developed a …Dec 16, 2020 · The pseudopotential must be used with a compatible basis set. Gaussian supports a new effective core potential (ECP) input format (similar to that used by ExtraBasis) which is described in the Format tab. Without any options, this keyword defaults to Pseudo=Read. However, the Cards option is by far its most-used mode.
8 Model Core Potentials in the First Decade of the XXI Century 211 where i is a core orbital and j is a valence one, is the cornerstone for the valence-core separability. Two different ways to enforce the strong orthogonality constraint led to two families of the pseudopotential methods: effective core potential(ECP) and modelcore potential(MCP).. Jfk to sg
The generalized relativistic effective core potential (GRECP) method is analyzed from theoretical and computational points of view. The Hamiltonian in the frozen-core approximation is compared with the Hamiltonian containing the GRECP operator. It is demonstrated that the GRECP operator can be derived from rather natural physical grounds and ...The metal's non-valence electrons were replaced by HayWadt effective core potential (ECP) [38] for further reduction of computational load. QM-MM interactions were dealt with in terms of ...For geometry optimizations, the SDD basis set with effective core potential (ECP) was chosen to describe gold and iodine and 6-31G(d) basis set was employed for all other atoms. 17 This basis set combination will be referred to as BS1. Frequency calculations were carried out at the same level of theory as those for structural optimization.Feb 11, 2021 · We propose a Monte Carlo method which exploits that core regions are physically independent in a molecule to almost remove their contribution to the numerical cost. The method is tantamount to computing an effective core potential on the fly, by efficiently subsampling the core regions with independent sidewalks. The removal of fluctuations in the core region enables also the dynamic in the ... The generalized relativistic effective core potential (GRECP) method is analyzed from theoretical and computational points of view. The Hamiltonian in the frozen-core approximation is compared with the Hamiltonian containing the GRECP operator. It is demonstrated that the GRECP operator can be derived from rather natural physical grounds and the procedure of the GRECP generation can be ...However, in your ECP calculation, the core electrons of lithium are not described explicitly. So the energy zero point is the state where a $\ce{Li+}$ cation, a $\ce{H+}$, and two electrons are infinitely far away from each other. This is of course a considerably lower reference energy than the all-electron case, because the two core electrons ...An ab initio molecular orbital study using the effective core potentials (ECP) is performed to determine the anion and cation effects on the adsorption of C 2 H 4 and C 3 H 6 on CuX and AgX (X = F, Cl, Br, I). Compared with all-electron calculations, the ab initio ECPs require only a fraction of the computational resources with accuracy that approaches that of the all-electron calculations.A new 11-electron relativistic effective core potential (11e-RECP) for Ag atom based on correlated level of theory and the associated atomic orbital (AO) basis set have been derived which allows for an accurate determination of excited states. This has been verified by comparing the calculated excited states of the dimer with experimental …The electronic ground states of lanthanide atoms span the range from a closed-shell singlet (Yb 1 S) to nonet (Gd 9 D°). 1,2 The many low-lying excited states, multireference character, and relativistic effects add further complexity to their electronic structures. 3-5 Both relativistic all-electron methods and effective core potential (ECP ...We would like to show you a description here but the site won't allow us.Effective core potential integral and gradient evaluations are accelerated via implementation on graphical processing units (GPUs). Two simple formulas are …Efficient implementation of effective core potential integrals and gradients on graphical processing unitsA consistent set of ab initio effective core potentials (ECP) has been generated for the main group elements from Na to Bi using the procedure originally developed by Kahn. The ECP's are derived from all‐electron numerical Hartree-Fock atomic wave functions and fit to analytical representations for use in molecular calculations. For Rb to Bi the ECP's are generated from the ....