Adapted Gaussian basis sets for atoms Cs to Lr based on the generator coordinate Hartree-Fock method

An improved generator coordinate Hartree-Fock (IGCHF) method is used to generate highly accurate Gaussian basis sets (GBSs) for the atoms from H (Z ϭ 1) through Xe (Z ϭ 54). In this method the Griffin-Hill-Wheeler-Hartree-Fock equations are integrated using the integral discretization technique. From these basis sets the ground-state HF total energies are calculated and compared with the corresponding values obtained with GBSs of the same size, generated with the original generator coordinate Hartree-Fock method, and with a numerical HF method.

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“…In the last 15 years, this method 2 has been used with success in the generation of atomic and molecular wavefunctions (see, e.g., Refs. 3–10).…”

Section: Introductionmentioning

confidence: 99%

Highly accurate Gaussian basis sets for the atoms from H through Xe

Librelon

Jorge

2003

Int J of Quantum Chemistry

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“…In the last 15 years, the generator coordinate Hartree–Fock (GCHF) method 3 has been used with success in the generation of basis sets of Gaussian‐ and Slater‐type functions (GTFs and STFs, respectively) (see, e.g., Refs. 4–14).…”

Section: Introductionmentioning

confidence: 99%

Gaussian basis sets for low‐lying excited states of the atoms from He to Kr

Neto

Rodrigues

Jorge

et al. 2003

Int J of Quantum Chemistry

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“…The first applications of this method were in the generation of universal basis sets of Gaussian‐ and Slater‐type functions (GTFs and STFs) for the first‐ and second‐row atoms of the periodic table 2, 3. In the last years, the GCHF method has been successfully tested in the generation of basis sets for innumerous atomic systems 4–6.…”

Section: Introductionmentioning

confidence: 99%

Highly accurate Gaussian basis sets for some 14‐electron diatomic systems*

Neto

Jorge

Centoducatte

2002

Int J of Quantum Chemistry

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A molecular improved generator coordinate Hartree-Fock (HF) method is used to generate highly accurate Gaussian basis sets for N 2 , BF, CO, NO + , and CN − . For these molecular systems, sequences of basis sets of atom-centred Gaussian-type functions are employed to explore the accuracy achieved with this method. Our ground state HF total energies are lower than the corresponding ones calculated with other basis sets of primitive Gaussian-type functions reported in the literature. For the molecular systems here studied, the differences between the HF total energy results obtained with our largest basis sets and with a numerical HF method are equals to 38.2, 13.9, 33.0, 76.7, and 55.7 µhartree for N 2 , BF, CO, NO + , and CN − , respectively. We have also calculated the multipole electric moments and compare them with the corresponding experimental values and with results computed by other approaches.

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Adapted Gaussian basis sets for atoms Cs to Lr based on the generator coordinate Hartree-Fock method

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Highly accurate Gaussian basis sets for the atoms from H through Xe

Highly accurate Gaussian basis sets for the atoms from H through Xe

Gaussian basis sets for low‐lying excited states of the atoms from He to Kr

Highly accurate Gaussian basis sets for some 14‐electron diatomic systems*

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