Abstract
A procedure previously described for representing large basis SCF results in terms of a smaller floating spherical Gaussian orbital (FSGO) basis set is generalized to apply to the virtual orbitals from the SCF calculation. This provides a method for systematically reducing the dimensions of the virtual space or replacing the virtual orbitals with a simpler, compact basis set. The method is illustrated by application to Lill.
Original language | English (US) |
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Pages (from-to) | 361-364 |
Number of pages | 4 |
Journal | Chemical Physics Letters |
Volume | 110 |
Issue number | 4 |
DOIs | |
State | Published - Oct 5 1984 |
Externally published | Yes |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry