Similarities and differences of the Lagrange formalism and the intermediate state representation in the treatment of molecular properties-Reference-Cited by-同舟云学术

Similarities and differences of the Lagrange formalism and the intermediate state representation in the treatment of molecular properties

Published:2019-04-28 Issue:16 Volume:150 Page:164125
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Hodecker Manuel¹^ORCID,Rehn Dirk R.¹^ORCID,Dreuw Andreas¹^ORCID,Höfener Sebastian²^ORCID

Affiliation:

1. Interdisciplinary Center for Scientific Computing (IWR), Ruprecht–Karls University Heidelberg, Im Neuenheimer Feld 205, D–69120 Heidelberg, Germany

2. Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), P.O. Box 6980, D–76049 Karlsruhe, Germany

Funder

Deutsche Forschungsgemeinschaft

Heidelberg Graduate School of Mathematical and Computational Methods for the Sciences, University of Heidelberg

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.5093606

Reference52 articles.

1. The electrostatic calculation of molecular energies - II. Approximate wave functions and the electrostatic method

2. Force Constants and Dipole‐Moment Derivatives of Molecules from Perturbed Hartree–Fock Calculations. I

3. Legitimate calculation of first-order molecular properties in the case of limited CI functions. Dipole moments

4. Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules

5. The calculation of molecular geometrical properties in the Hellmann-Feynman approximation

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