Premium
Optimization of a spin‐coupled wave function built with partially orthogonalized orbitals
Author(s) -
Gianinetti Ermanno,
Vandoni Ida,
Colombo Sergio
Publication year - 1996
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1996)57:3<369::aid-qua10>3.0.co;2-#
Subject(s) - atomic orbital , wave function , spin (aerodynamics) , slater type orbital , function (biology) , molecular orbital , linear combination of atomic orbitals , computational chemistry , physics , molecular physics , chemistry , condensed matter physics , quantum mechanics , thermodynamics , molecule , evolutionary biology , biology , electron
We sketch the procedure that we are using to optimize a spin‐coupled wave function built with partially orthogonalized orbitals. It is shown how it is possible to parametrize the orbitals in order to deal with independent variables while maintaining the partial orthogonalization and how to calculate first‐ and second‐order derivatives with respect to these variables. A test calculation on CH 4 molecule is shown. © 1996 John Wiley & Sons, Inc.