DOI: 10.1063/1.439243. The construction of modified virtual orbitals (MVO’s) which are suited for configuration interaction calculations

The construction of modified virtual orbitals (MVO’s) which are suited for configuration interaction calculations

10.1063/1.439243

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A simple method, requiring the work of a single SCF iteration, is presented for the construction of modified virtual orbitals (MVO’s). Test calculations on H2O, Ar, and two states of CH2 show that for the truncation of orbitals at the CI level, the MVO’s are far more efficient than canonical SCF virtual orbitals or such related SCF virtuals as improved virtual orbitals (IVO’s) and for some cases approach the efficiency of natural orbitals. MVO’s are shown to be suitable for configuration selection based on energy contributions. The CI wave function is observed to be more compact with MVO’s, allowing better interpretation of the results.

Bibliography

Bauschlicher, C. W. (1980). The construction of modified virtual orbitals (MVOâs) which are suited for configuration interaction calculations. The Journal of Chemical Physics, 72(2), 880â885.

Authors 1

Charles W. Bauschlicher (first)

References 20 Referenced 191

{'key': '2024020918561389800_r1'}
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10.1063/1.432180 / J. Chem. Phys. (1976)
{'key': '2024020918561389800_r4', 'first-page': '33', 'volume': '10', 'year': '1976', 'journal-title': 'Int. J. Quantum Chem. Symp.'} / Int. J. Quantum Chem. Symp. (1976)
10.1103/RevModPhys.44.451 / Rev. Mod. Phys. (1972)
10.1016/0009-2614(69)80154-5 / Chem. Phys. Lett. (1969)
{'key': '2024020918561389800_r7'}
10.1063/1.1678521 / J. Chem. Phys. (1972)
{'key': '2024020918561389800_r9'}
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10.1002/qua.560020603 / Int. J. Quantum Chem. (1968)

Dates

Type	When
Created	22 years, 6 months ago (Feb. 28, 2003, 3 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 3:57 p.m.)
Indexed	1 month, 3 weeks ago (July 2, 2025, 1:11 p.m.)
Issued	45 years, 7 months ago (Jan. 15, 1980)
Published	45 years, 7 months ago (Jan. 15, 1980)
Published Print	45 years, 7 months ago (Jan. 15, 1980)

Funders 0

None

BibTeX

@article{Bauschlicher_1980, title={The construction of modified virtual orbitals (MVO’s) which are suited for configuration interaction calculations}, volume={72}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.439243}, DOI={10.1063/1.439243}, number={2}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Bauschlicher, Charles W.}, year={1980}, month=jan, pages={880–885} }

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