Minimization of the energy of a molecule with respect to nonlinear parameters of the basis set

Tsaune, A. Ya.; Glushkov, V. N.; Aprasyukhin, A. I.

doi:10.1007/bf00531198

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Variationally Optimized Distributed Basis Sets In Restric1

Optimized Basis Sets Of S‐type Gaussian Functions1

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Cited by 3 publications

(2 citation statements)

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“…(4) takes the form where and The C ip are orbital expansion coefficients, while the ϵ i are orbital energies. Further details of the optimization procedures employed in the present study are given in 31 and 32. The generalization of Eq.…”

Section: Variationally Optimized Distributed Basis Sets In Restricmentioning

confidence: 99%

Distributed Gaussian basis sets: Variationally optimized s‐type sets for the open‐shell systems HeH and BeH

Glushkov

Wilson

2004

Int J of Quantum Chemistry

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Section: Variationally Optimized Distributed Basis Sets In Restricmentioning

confidence: 99%

Distributed Gaussian basis sets: Variationally optimized s‐type sets for the open‐shell systems HeH and BeH

Glushkov

Wilson

2004

Int J of Quantum Chemistry

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“…Further details of the optimization procedures employed in the present study are given in Refs. 30 and 31.…”

Section: Optimized Basis Sets Of S‐type Gaussian Functionsmentioning

confidence: 99%

Distributed Gaussian basis sets: Variationally optimized s‐type sets for H₂, LiH, and BH

Glushkov

Wilson

2002

Int J of Quantum Chemistry

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Distributed basis sets of s-type Gaussian functions are determined by invoking the variation principle for the Hartree-Fock ground states of the H 2 , LiH, and BH molecules at their respective experimental equilibrium geometries. The calculated energy expectation values supported by these finite basis sets are compared with finite difference Hartree-Fock energies reported by Kobus et al. A distributed basis set of 54 s-type Gaussian functions distributed along the internuclear axis is shown to support an accuracy of 0.05 Hartree for the Hartree-Fock ground-state energy of the H 2 molecule while a similar set containing 50 functions leads to an accuracy of 0.8 Hartree for the ground-state energy of the LiH molecule. For the BH ground state, a Hartree-Fock energy in error by 1.7 Hartree is supported by a variationally optimized distributed basis set of 65 s-type Gaussian functions distributed along the internuclear axis. The parameters, that is, the exponents and positions, defining the variationally optimized distributed basis sets are presented and discussed.

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Efficient hybrid-symbolic methods for quantum mechanical calculations

Scott

Zhang

2015

Computer Physics Communications

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Minimization of the energy of a molecule with respect to nonlinear parameters of the basis set

Cited by 3 publications

References 9 publications

Distributed Gaussian basis sets: Variationally optimized s‐type sets for the open‐shell systems HeH and BeH

Distributed Gaussian basis sets: Variationally optimized s‐type sets for the open‐shell systems HeH and BeH

Distributed Gaussian basis sets: Variationally optimized s‐type sets for H₂, LiH, and BH

Efficient hybrid-symbolic methods for quantum mechanical calculations

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Minimization of the energy of a molecule with respect to nonlinear parameters of the basis set

Cited by 3 publications

References 9 publications

Distributed Gaussian basis sets: Variationally optimized s‐type sets for the open‐shell systems HeH and BeH

Distributed Gaussian basis sets: Variationally optimized s‐type sets for the open‐shell systems HeH and BeH

Distributed Gaussian basis sets: Variationally optimized s‐type sets for H2, LiH, and BH

Efficient hybrid-symbolic methods for quantum mechanical calculations

Contact Info

Product

Resources

About

Distributed Gaussian basis sets: Variationally optimized s‐type sets for H₂, LiH, and BH