Excited States of H2O using improved virtual orbitals

s. William J. Hunt; William A. Goddard

doi:10.1016/0009-2614(69)80154-5

Excited States of H₂O using improved virtual orbitals

s. William J. Hunt, William A. Goddard

California Institute of Technology

Research output: Contribution to journal › Article › peer-review

Abstract

A technique for solving the Hartree-Fock equations is proposed which has the property that the virtual orbitals from the ground state wavefunction are variationally correct approximations to the self-consistent orbitals for the excited states. This allows a whole series of excited wavefunctions to be obtained from one calculation. This method was applied to a number of low-lying singlet and triplet excited states of H₂O, and found to lead to good results.

Original language	English
Pages (from-to)	414-418
Number of pages	5
Journal	Chemical Physics Letters
Volume	3
Issue number	6
DOIs	https://doi.org/10.1016/0009-2614(69)80154-5
Publication status	Published - 1 Jan 1969
Externally published	Yes

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10.1016/0009-2614(69)80154-5

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@article{ebf7f94710964ce1b042eafd03bb5616,

title = "Excited States of H2O using improved virtual orbitals",

abstract = "A technique for solving the Hartree-Fock equations is proposed which has the property that the virtual orbitals from the ground state wavefunction are variationally correct approximations to the self-consistent orbitals for the excited states. This allows a whole series of excited wavefunctions to be obtained from one calculation. This method was applied to a number of low-lying singlet and triplet excited states of H2O, and found to lead to good results.",

author = "Hunt, \{s. William J.\} and Goddard, \{William A.\}",

year = "1969",

month = jan,

day = "1",

doi = "10.1016/0009-2614(69)80154-5",

language = "English",

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journal = "Chemical Physics Letters",

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TY - JOUR

T1 - Excited States of H2O using improved virtual orbitals

AU - Hunt, s. William J.

AU - Goddard, William A.

PY - 1969/1/1

Y1 - 1969/1/1

N2 - A technique for solving the Hartree-Fock equations is proposed which has the property that the virtual orbitals from the ground state wavefunction are variationally correct approximations to the self-consistent orbitals for the excited states. This allows a whole series of excited wavefunctions to be obtained from one calculation. This method was applied to a number of low-lying singlet and triplet excited states of H2O, and found to lead to good results.

AB - A technique for solving the Hartree-Fock equations is proposed which has the property that the virtual orbitals from the ground state wavefunction are variationally correct approximations to the self-consistent orbitals for the excited states. This allows a whole series of excited wavefunctions to be obtained from one calculation. This method was applied to a number of low-lying singlet and triplet excited states of H2O, and found to lead to good results.

U2 - 10.1016/0009-2614(69)80154-5

DO - 10.1016/0009-2614(69)80154-5

M3 - Article

AN - SCOPUS:49849128724

SN - 0009-2614

VL - 3

SP - 414

EP - 418

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 6

ER -

Excited States of H2O using improved virtual orbitals

Abstract

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Excited States of H₂O using improved virtual orbitals