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Peter Pulay

Veröffentlichungen von Peter Pulay zu Pulay, Peter. ->
weitere Veröffentlichungen von Peter Pulay:
The force constants of benzene: Local many-body perturbation theory vs new experiment (1986)
Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethylene (1983)
Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives (1979)
Methods for finding unrestricted Hartree-Fock solutions and multiple solutions (1990)
Book review (1978)
An efficient ab initio gradient program (1979)
Book reviews (1980)
Identification of Isomers from Calculated Vibrational Spectra. A Density Functional Study of Tetrachlorinated Dibenzodioxins (1995)
Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields. [Erratum to document cited in CA122:199802] (1995)
Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields (1995)
An ab initio study of nitrous acid: geometries, force constants, fundamental frequencies, and potential surface for cis-trans isomerization (1991)
Ab initio force constants and the reassignment of the vibrational spectra of all-trans- and all-cis-1,3,5,7-octatetraene (1989)
Fourth-order Møller–Plessett perturbation theory in the local correlation treatment. I. Method (1987)
Assessment of the Handy–Cohen optimized exchange density functional for organic reactions (2002)
The local correlation treatment. II. Implementation and tests (1988)
Veröffentlichungen zu Pulay, Peter. von Pulay, Peter.[x]
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1
Rauhut, Guntram. Identification of Isomers from Calculated Vibrational Spectra. A Density Functional Study of Tetrachlorinated Dibenzodioxins
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 117, No. 14 (1995), p. 4167-4172
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1995
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2
Rauhut, Guntram. Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields. [Erratum to document cited in CA122:199802]
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 99, No. 39 (1995), p. 14572-14572
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1995
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3
Rauhut, Guntram. Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 99, No. 10 (1995), p. 3093-3100
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1995
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4
Coffin, J. M.. An ab initio study of nitrous acid: geometries, force constants, fundamental frequencies, and potential surface for cis-trans isomerization
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 95, No. 1 (1991), p. 118-122
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1991
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5
Hamilton, Tracy P.. Ab initio force constants and the reassignment of the vibrational spectra of all-trans- and all-cis-1,3,5,7-octatetraene
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 93, No. 6 (1989), p. 2341-2347
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1989
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6
Saebø, Svein., Pulay, Peter. Fourth-order Møller–Plessett perturbation theory in the local correlation treatment. I. Method
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 86, No. 2 (1987), p. 914-922
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1987
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7
Baker, Jon., Pulay, Peter. Assessment of the Handy–Cohen optimized exchange density functional for organic reactions
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 117, No. 4 (2002), p. 1441-1449
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2002
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8
Saebo, Svein., Pulay, Peter. The local correlation treatment. II. Implementation and tests
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 88, No. 3 (1988), p. 1884-1890
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1988
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9
Wolinski, Krzysztof., Pulay, Peter. Generalized Møller–Plesset perturbation theory: Second order results for two-configuration, open-shell excited singlet, and doublet wave functions
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 90, No. 7 (1989), p. 3647-3659
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1989
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10
Baker, Jon., Pulay, Peter. Geometry optimization of atomic microclusters using inverse-power distance coordinates
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 105, No. 24 (1996), p. 11100-11107
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1996
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11
Liu, Ruifeng., Pulay, Peter. Ab initio evidence for the stepwise mechanism of the McLafferty rearrangement of the butanal radical cation
in: Journal of Computational Chemistry, in: Journal of Computational Chemistry . - New York, NY [u.a.] : Wiley, ISSN 0192-8651, ZDB-ID 1479181-x Vol. 13 (2. 1992), p. 183-186
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1992
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12
Baker, Jon., Pulay, Peter. Predicting the vibrational spectra of some simple fluorocarbons by direct scaling of primitive valence force constants
in: Journal of Computational Chemistry, in: Journal of Computational Chemistry . - New York, NY [u.a.] : Wiley, ISSN 0192-8651, ZDB-ID 1479181-x Vol. 19 (10. 1998), p. 1187-1204
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1998
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13
Fogarasi, Geza. Effect of nondynamical electron correlation on the geometries of conjugated .pi.-systems
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 97, No. 16 (1993), p. 4036-4043
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1993
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14
Liu, Ruifeng. Theoretical study on the assignment of fundamental frequencies of o-benzyne
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 96, No. 21 (1992), p. 8336-8339
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1992
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15
Liu, Ruifeng. Ab initio study of the identity of the reaction product between carbon cluster (C3) and water in cryogenic matrixes
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 96, No. 14 (1992), p. 5748-5752
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1992
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16
Liu, Ruifeng. Assignment of the fundamental frequencies of p-benzoquinone: a scaled quantum mechanical force field study
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 96, No. 11 (1992), p. 4255-4261
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1992
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17
Liu, Ruifeng. Geometries, force fields, and vibrational assignments of Dewar benzene and Dewar pyridine
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 96, No. 9 (1992), p. 3669-3674
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1992
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18
Pulay, Peter., Hamilton, Tracy P.. UHF natural orbitals for defining and starting MC-SCF calculations
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 88, No. 8 (1988), p. 4926-4933
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1988
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19
Bofill, Josep M.., Pulay, Peter. The unrestricted natural orbital–complete active space (UNO–CAS) method: An inexpensive alternative to the complete active space–self-consistent-field (CAS–SCF) method
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 90, No. 7 (1989), p. 3637-3646
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1989
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20
Hamilton, Tracy P.., Pulay, Peter. Direct inversion in the iterative subspace (DIIS) optimization of open-shell, excited-state, and small multiconfiguration SCF wave functions
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 84, No. 10 (1986), p. 5728-5734
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1986