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
Optimization of virtual orbitals in the framework of a multiconfiguration spin-coupled wave function
β Scribed by Nick J. Clarke; Mario Raimondi; Maurizio Sironi; Joseph Gerratt; David L. Cooper
- Book ID
- 105887070
- Publisher
- Springer
- Year
- 1998
- Tongue
- English
- Weight
- 334 KB
- Volume
- 99
- Category
- Article
- ISSN
- 1432-2234
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