An accurate variational wave function for lithium hydride

N. C. Handy; R. J. Harrison; P. J. Knowles; H. F. Schaefer

doi:10.1021/j150665a010

An accurate variational wave function for lithium hydride

N. C. Handy
, R. J. Harrison
, P. J. Knowles
, H. F. Schaefer

Applied Mathematics and Statistics

University of Cambridge
University of California at Berkeley

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

29 Scopus citations

Abstract

Standard ab initio variational configuration interaction methods, with Gaussian basis sets, have been used to obtain the best variational energy to date for LiH. Using 168 basis functions, we obtained an energy of -8.0690 hartree, compared with the exact value of -8.0705 hartree. This calculation is compared with recent quantum Monte Carlo calculations.

Original language	English
Pages (from-to)	4852-4854
Number of pages	3
Journal	Journal of Physical Chemistry
Volume	88
Issue number	21
DOIs	https://doi.org/10.1021/j150665a010
State	Published - 1984

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title = "An accurate variational wave function for lithium hydride",

abstract = "Standard ab initio variational configuration interaction methods, with Gaussian basis sets, have been used to obtain the best variational energy to date for LiH. Using 168 basis functions, we obtained an energy of -8.0690 hartree, compared with the exact value of -8.0705 hartree. This calculation is compared with recent quantum Monte Carlo calculations.",

author = "Handy, \{N. C.\} and Harrison, \{R. J.\} and Knowles, \{P. J.\} and Schaefer, \{H. F.\}",

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AU - Handy, N. C.

AU - Harrison, R. J.

AU - Knowles, P. J.

AU - Schaefer, H. F.

PY - 1984

Y1 - 1984

N2 - Standard ab initio variational configuration interaction methods, with Gaussian basis sets, have been used to obtain the best variational energy to date for LiH. Using 168 basis functions, we obtained an energy of -8.0690 hartree, compared with the exact value of -8.0705 hartree. This calculation is compared with recent quantum Monte Carlo calculations.

AB - Standard ab initio variational configuration interaction methods, with Gaussian basis sets, have been used to obtain the best variational energy to date for LiH. Using 168 basis functions, we obtained an energy of -8.0690 hartree, compared with the exact value of -8.0705 hartree. This calculation is compared with recent quantum Monte Carlo calculations.

UR - https://www.scopus.com/pages/publications/0011631999

U2 - 10.1021/j150665a010

DO - 10.1021/j150665a010

M3 - Article

AN - SCOPUS:0011631999

SN - 0022-3654

VL - 88

SP - 4852

EP - 4854

JO - Journal of Physical Chemistry

JF - Journal of Physical Chemistry

IS - 21

ER -

An accurate variational wave function for lithium hydride

Abstract

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