DOI: 10.1016/0166-1280(83)85019-2. Analytic second derivative techniques for self-consistent-field wave functions. A new approach to the solution of the coupled perturbed hartree-fock equations

Analytic second derivative techniques for self-consistent-field wave functions. A new approach to the solution of the coupled perturbed hartree-fock equations

10.1016/0166-1280(83)85019-2

Crossref journal-article

Elsevier BV

Journal of Molecular Structure: THEOCHEM (78)

Bibliography

Osamura, Y., Yamaguchi, Y., Saxe, P., Fox, D. J., Vincent, M. A., & Schaefer, H. F. (1983). Analytic second derivative techniques for self-consistent-field wave functions. A new approach to the solution of the coupled perturbed hartree-fock equations. Journal of Molecular Structure: THEOCHEM, 103, 183â196.

Authors 6

Y. Osamura (first)
Y. Yamaguchi (additional)
P. Saxe (additional)
D.J. Fox (additional)
M.A. Vincent (additional)
H.F. Schaefer (additional)

References 15 Referenced 128

{'key': '10.1016/0166-1280(83)85019-2_BIB1', 'first-page': '1979', 'volume': '13', 'author': 'Pople', 'journal-title': 'Intern. J. Quantum Chem. Symp.'} / Intern. J. Quantum Chem. Symp. by Pople
{'key': '10.1016/0166-1280(83)85019-2_BIB2', 'first-page': '1981', 'volume': '15', 'author': 'Pople', 'journal-title': 'Intern. J. Quantum Chem. Symp.'} / Intern. J. Quantum Chem. Symp. by Pople
P. Saxe, Y. Yamaguchi, and H. F. Schaefer, “Analytic Second Derivatives in Restricted Hartree-Fock Theory. A Method for High-Spin Open-Shell Molecular Wave Functions”, J. Chem. Phys., in press. (10.1063/1.443771)
Y. Osamura, Y. Yamaguchi, P. Saxe, M. A. Vincent, J. F. Gaw, and H. F. Schaefer, “Unified Theoretical Treatment of Analytic First and Second Energy Derivatives in Open-Shell Hartree-Fock Theory”, Chemical Physics, in press. (10.1016/0301-0104(82)87073-0)
{'key': '10.1016/0166-1280(83)85019-2_BIB5', 'first-page': '153', 'volume': '4', 'author': 'Pulay', 'year': '1977'} by Pulay (1977)
{'key': '10.1016/0166-1280(83)85019-2_BIB6', 'first-page': '1968', 'volume': '49', 'author': 'Gerratt', 'year': '1719', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. by Gerratt (1719)
{'key': '10.1016/0166-1280(83)85019-2_BIB7', 'first-page': '1960', 'volume': '32', 'author': 'Roothaan', 'journal-title': 'Rev. Mod. Phys.'} / Rev. Mod. Phys. by Roothaan
{'key': '10.1016/0166-1280(83)85019-2_BIB8', 'first-page': '1979', 'volume': '71', 'author': 'Goddard', 'year': '1525', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. by Goddard (1525)
{'key': '10.1016/0166-1280(83)85019-2_BIB9', 'first-page': '1982', 'volume': '77', 'author': 'Osamura', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. by Osamura
{'key': '10.1016/0166-1280(83)85019-2_BIB10', 'first-page': '189', 'volume': '3', 'author': 'Shavitt', 'year': '1977'} by Shavitt (1977)
{'key': '10.1016/0166-1280(83)85019-2_BIB11', 'first-page': '1982', 'volume': '3', 'author': 'Almlöf', 'journal-title': 'J. Comput. Chem.'} / J. Comput. Chem. by Almlöf
{'key': '10.1016/0166-1280(83)85019-2_BIB12', 'first-page': '1981', 'volume': '75', 'author': 'Lengsfield', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. by Lengsfield
{'key': '10.1016/0166-1280(83)85019-2_BIB13', 'first-page': '1982', 'volume': '65', 'author': 'Bacskay', 'journal-title': 'Chem. Phys.'} / Chem. Phys. by Bacskay
{'key': '10.1016/0166-1280(83)85019-2_BIB14', 'first-page': '1982', 'volume': '15', 'author': 'Schaefer', 'journal-title': 'Accounts Chem. Res.'} / Accounts Chem. Res. by Schaefer
P. Saxe, H. F. Schaefer, “Cyclic D6h Hexaazabenzene—A Relative Minimum on the N6 Potential Energy Hypersurface?”, J. Amer. Chem. Soc., in press.

Dates

Type	When
Created	23 years ago (July 25, 2002, 4:45 a.m.)
Deposited	6 years, 3 months ago (May 4, 2019, 8:54 p.m.)
Indexed	2 months, 3 weeks ago (May 27, 2025, 10:57 a.m.)
Issued	42 years ago (Aug. 1, 1983)
Published	42 years ago (Aug. 1, 1983)
Published Print	42 years ago (Aug. 1, 1983)

Funders 0

None

BibTeX

@article{Osamura_1983, title={Analytic second derivative techniques for self-consistent-field wave functions. A new approach to the solution of the coupled perturbed hartree-fock equations}, volume={103}, ISSN={0166-1280}, url={http://dx.doi.org/10.1016/0166-1280(83)85019-2}, DOI={10.1016/0166-1280(83)85019-2}, journal={Journal of Molecular Structure: THEOCHEM}, publisher={Elsevier BV}, author={Osamura, Y. and Yamaguchi, Y. and Saxe, P. and Fox, D.J. and Vincent, M.A. and Schaefer, H.F.}, year={1983}, month=aug, pages={183–196} }

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