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) |
|---|---|
| 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 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Spectroscopy
- Condensed Matter Physics
- Atomic and Molecular Physics, and Optics
- Surfaces and Interfaces
Cite this
Extended floating spherical Gaussian basis sets for molecules. Alternative correlating orbitals for molecular energy calculations. / Adamowicz, Ludwik; Bartlett, Rodney J.
In: Chemical Physics Letters, Vol. 110, No. 4, 05.10.1984, p. 361-364.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Extended floating spherical Gaussian basis sets for molecules. Alternative correlating orbitals for molecular energy calculations
AU - Adamowicz, Ludwik
AU - Bartlett, Rodney J.
PY - 1984/10/5
Y1 - 1984/10/5
N2 - 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.
AB - 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.
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UR - http://www.scopus.com/inward/citedby.url?scp=48549108486&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(84)85442-1
DO - 10.1016/0009-2614(84)85442-1
M3 - Article
AN - SCOPUS:48549108486
VL - 110
SP - 361
EP - 364
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 4
ER -