Geometrical Derivatives of Energy Surfaces and Molecular Properties
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Published By Springer Netherlands

9789401085373, 9789400945845

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A Unified Treatment of Energy Derivatives and Non-Adiabatic Coupling Matrix Elements

Geometrical Derivatives of Energy Surfaces and Molecular Properties ◽

10.1007/978-94-009-4584-5_11 ◽

1986 ◽

pp. 147-155 ◽

Cited By ~ 2

Author(s):

Byron H. Lengsfield

Keyword(s):

Matrix Elements ◽

Coupling Matrix ◽

Energy Derivatives

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Hamiltonian Expansion in Geometrical Distortions

Geometrical Derivatives of Energy Surfaces and Molecular Properties ◽

10.1007/978-94-009-4584-5_1 ◽

1986 ◽

pp. 1-16 ◽

Cited By ~ 8

Author(s):

Trygve U. Helgaker

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Calculation of Dipole Moments, Polarizabilities and Their Geometrical Derivatives

Geometrical Derivatives of Energy Surfaces and Molecular Properties ◽

10.1007/978-94-009-4584-5_9 ◽

1986 ◽

pp. 115-133 ◽

Cited By ~ 1

Author(s):

Trygve U. Helgaker

Keyword(s):

Dipole Moments

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MBPT Evaluation of Energy Derivatives Using Fock-Operator Methods

Geometrical Derivatives of Energy Surfaces and Molecular Properties ◽

10.1007/978-94-009-4584-5_8 ◽

1986 ◽

pp. 109-114 ◽

Cited By ~ 2

Author(s):

J. A. Pople

Keyword(s):

Energy Derivatives

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Third and Fourth Derivatives of the Hartree-Fock Energy: Formalism and Applications

Geometrical Derivatives of Energy Surfaces and Molecular Properties ◽

10.1007/978-94-009-4584-5_6 ◽

1986 ◽

pp. 79-93 ◽

Cited By ~ 3

Author(s):

J. F. Gaw ◽

N. C. Handy

Keyword(s):

Hartree Fock ◽

Derivatives Of

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Relationship Between Raman Intensities and Derivatives of the Dipole Polarizability

Geometrical Derivatives of Energy Surfaces and Molecular Properties ◽

10.1007/978-94-009-4584-5_22 ◽

1986 ◽

pp. 279-288

Author(s):

A. Jäpelt ◽

E. Nørby Svendsen ◽

J. Oddershede

Keyword(s):

Dipole Polarizability ◽

Raman Intensities ◽

Derivatives Of

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On the Graphical Display of Molecular Electrostatic Force-Fields and Gradients of the Electron Density

Geometrical Derivatives of Energy Surfaces and Molecular Properties ◽

10.1007/978-94-009-4584-5_25 ◽

1986 ◽

pp. 317-332 ◽

Cited By ~ 2

Author(s):

George D. Purvis ◽

Chris Culberson

Keyword(s):

Electron Density ◽

Force Fields ◽

Electrostatic Force ◽

Graphical Display

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Chemical Applications of Energy Derivatives: Are Second Derivatives Enough?

Geometrical Derivatives of Energy Surfaces and Molecular Properties ◽

10.1007/978-94-009-4584-5_24 ◽

1986 ◽

pp. 303-316 ◽

Cited By ~ 3

Author(s):

Jan Almlöf

Keyword(s):

Energy Derivatives ◽

Second Derivatives

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Chemical Applications of Energy Derivatives: Frequency Shifts as a Probe of Molecular Structure in Weak Complexes

Geometrical Derivatives of Energy Surfaces and Molecular Properties ◽

10.1007/978-94-009-4584-5_23 ◽

1986 ◽

pp. 289-302 ◽

Cited By ~ 1

Author(s):

Jan Almlöf

Keyword(s):

Molecular Structure ◽

Frequency Shifts ◽

Energy Derivatives ◽

Weak Complexes

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Electric Dipole and Electronic Transition Moment Functions in Molecular Spectroscopy

Geometrical Derivatives of Energy Surfaces and Molecular Properties ◽

10.1007/978-94-009-4584-5_21 ◽

1986 ◽

pp. 265-278

Author(s):

P. Rosmus ◽

H.-J. Werner

Keyword(s):

Electric Dipole ◽

Electronic Transition ◽

Molecular Spectroscopy ◽

Transition Moment ◽

Electronic Transition Moment ◽

Moment Functions

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Geometrical Derivatives of Energy Surfaces and Molecular PropertiesLatest Publications

TOTAL DOCUMENTS

H-INDEX

Published By Springer Netherlands

A Unified Treatment of Energy Derivatives and Non-Adiabatic Coupling Matrix Elements

Hamiltonian Expansion in Geometrical Distortions

Calculation of Dipole Moments, Polarizabilities and Their Geometrical Derivatives

MBPT Evaluation of Energy Derivatives Using Fock-Operator Methods

Third and Fourth Derivatives of the Hartree-Fock Energy: Formalism and Applications

Relationship Between Raman Intensities and Derivatives of the Dipole Polarizability

On the Graphical Display of Molecular Electrostatic Force-Fields and Gradients of the Electron Density

Chemical Applications of Energy Derivatives: Are Second Derivatives Enough?

Chemical Applications of Energy Derivatives: Frequency Shifts as a Probe of Molecular Structure in Weak Complexes

Electric Dipole and Electronic Transition Moment Functions in Molecular Spectroscopy

Geometrical Derivatives of Energy Surfaces and Molecular Properties
Latest Publications