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Title: Distributed Gaussian basis sets: A stochastic variational approach for diatomic molecules

Abstract

Distributed basis sets of s-type Gaussian function for diatomic molecules are developed in which the disposition of the off-nucleus expansion centers are determined by a stochastic variational technique. The utility of this approach is investigated by means of prototype matrix Hartree-Fock calculations for the ground state of the nitrogen molecule.

Authors:
 [1]
  1. Rutherford Appleton Lab., Chilton (United Kingdom)
Publication Date:
OSTI Identifier:
687548
Resource Type:
Journal Article
Journal Name:
International Journal of Quantum Chemistry
Additional Journal Information:
Journal Volume: 74; Journal Issue: 5; Other Information: PBD: 15 Sep 1999
Country of Publication:
United States
Language:
English
Subject:
66 PHYSICS; MOLECULES; GAUSS FUNCTION; STOCHASTIC PROCESSES; VARIATIONAL METHODS; GROUND STATES; NITROGEN; HARTREE-FOCK METHOD

Citation Formats

Wilson, S. Distributed Gaussian basis sets: A stochastic variational approach for diatomic molecules. United States: N. p., 1999. Web. doi:10.1002/(SICI)1097-461X(1999)74:5<547::AID-QUA10>3.3.CO;2-Y.
Wilson, S. Distributed Gaussian basis sets: A stochastic variational approach for diatomic molecules. United States. doi:10.1002/(SICI)1097-461X(1999)74:5<547::AID-QUA10>3.3.CO;2-Y.
Wilson, S. Wed . "Distributed Gaussian basis sets: A stochastic variational approach for diatomic molecules". United States. doi:10.1002/(SICI)1097-461X(1999)74:5<547::AID-QUA10>3.3.CO;2-Y.
@article{osti_687548,
title = {Distributed Gaussian basis sets: A stochastic variational approach for diatomic molecules},
author = {Wilson, S.},
abstractNote = {Distributed basis sets of s-type Gaussian function for diatomic molecules are developed in which the disposition of the off-nucleus expansion centers are determined by a stochastic variational technique. The utility of this approach is investigated by means of prototype matrix Hartree-Fock calculations for the ground state of the nitrogen molecule.},
doi = {10.1002/(SICI)1097-461X(1999)74:5<547::AID-QUA10>3.3.CO;2-Y},
journal = {International Journal of Quantum Chemistry},
number = 5,
volume = 74,
place = {United States},
year = {1999},
month = {9}
}