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Optimization of a spin-coupled wave function built with partially orthogonalized orbitals

✍ Scribed by Ermanno Gianinetti; Ida Vandoni; Sergio Colombo

Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 481 KB
Volume: 57
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1996)57:3<369::aid-qua10>3.0.co;2-#

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✦ Synopsis

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, molecule is shown.

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