The calculation of molecular response properties using perturbed spin‐coupled wave functions. I. Basic theory

Peter A. Hyams; Joseph Gerratt; David L. Cooper; Mario Raimondi

doi:10.1063/1.466271

The calculation of molecular response properties using perturbed spin‐coupled wave functions. I. Basic theory

The Journal of Chemical Physics ◽

10.1063/1.466271 ◽

1994 ◽

Vol 100 (6) ◽

pp. 4408-4416 ◽

Cited By ~ 5

Author(s):

Peter A. Hyams ◽

Joseph Gerratt ◽

David L. Cooper ◽

Mario Raimondi

Keyword(s):

Wave Functions ◽

Basic Theory ◽

Molecular Response ◽

Response Properties ◽

Coupled Wave

Download Full-text

The calculation of molecular response properties using perturbed spin‐coupled wave functions. II. Polarizability and magnetic susceptibility of H2 and LiH as functions of internuclear distance

The Journal of Chemical Physics ◽

10.1063/1.466272 ◽

1994 ◽

Vol 100 (6) ◽

pp. 4417-4431 ◽

Cited By ~ 10

Author(s):

Peter A. Hyams ◽

Joseph Gerratt ◽

David L. Cooper ◽

Mario Raimondi

Keyword(s):

Magnetic Susceptibility ◽

Internuclear Distance ◽

Wave Functions ◽

Molecular Response ◽

Response Properties ◽

Coupled Wave

Download Full-text

Assessing the Accuracy of Local Hybrid Density Functional Approximations for Molecular Response Properties

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00203 ◽

2021 ◽

Author(s):

Christof Holzer ◽

Yannick J. Franzke ◽

Max Kehry

Keyword(s):

Density Functional ◽

Molecular Response ◽

Response Properties ◽

Hybrid Density Functional

Download Full-text

Molecular response properties from a Hermitian eigenvalue equation for a time-periodic Hamiltonian

The Journal of Chemical Physics ◽

10.1063/1.4913364 ◽

2015 ◽

Vol 142 (11) ◽

pp. 114109 ◽

Cited By ~ 14

Author(s):

Filip Pawłowski ◽

Jeppe Olsen ◽

Poul Jørgensen

Keyword(s):

Eigenvalue Equation ◽

Molecular Response ◽

Response Properties ◽

Time Periodic

Download Full-text

General Theory of Spin-Coupled Wave Functions for Atoms and Molecules

Advances in Atomic and Molecular Physics - Advances in Atomic and Molecular Physics Volume 7 ◽

10.1016/s0065-2199(08)60360-7 ◽

1971 ◽

pp. 141-221 ◽

Cited By ~ 199

Author(s):

J. Gerratt

Keyword(s):

General Theory ◽

Wave Functions ◽

Atoms And Molecules ◽

Coupled Wave

Download Full-text

Molecular Response Properties Calculated and Analyzed Using Static and Time-Dependent DFT

10.1063/1.2827000 ◽

2007 ◽

Author(s):

Jochen Autschbach ◽

George Maroulis ◽

Theodore E. Simos

Keyword(s):

Time Dependent ◽

Molecular Response ◽

Response Properties

Download Full-text

Assessment of Aromaticity via Molecular Response Properties

ChemInform ◽

10.1002/chin.200415275 ◽

2004 ◽

Vol 35 (15) ◽

Author(s):

Paolo Lazzeretti

Keyword(s):

Molecular Response ◽

Response Properties

Download Full-text

Molecular response properties in equation of motion coupled cluster theory: A time-dependent perspective

The Journal of Chemical Physics ◽

10.1063/1.4939183 ◽

2016 ◽

Vol 144 (2) ◽

pp. 024102 ◽

Cited By ~ 11

Author(s):

Sonia Coriani ◽

Filip Pawłowski ◽

Jeppe Olsen ◽

Poul Jørgensen

Keyword(s):

Equation Of Motion ◽

Time Dependent ◽

Coupled Cluster ◽

Molecular Response ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Response Properties

Download Full-text

Invariance of molecular response properties under a coordinate translation

International Journal of Quantum Chemistry ◽

10.1002/qua.24662 ◽

2014 ◽

Vol 114 (20) ◽

pp. 1364-1392 ◽

Cited By ~ 7

Author(s):

Paolo Lazzeretti

Keyword(s):

Molecular Response ◽

Response Properties

Download Full-text

Glycine and alanine: a theoretical study of solvent effects upon energetics and molecular response properties

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(00)00390-0 ◽

2000 ◽

Vol 500 (1-3) ◽

pp. 113-127 ◽

Cited By ~ 75

Author(s):

L. Gontrani ◽

B. Mennucci ◽

J. Tomasi

Keyword(s):

Solvent Effects ◽

Theoretical Study ◽

Molecular Response ◽

Response Properties

Download Full-text

Intermediate coupled wave functions of R3+ in LiRP4O12 (R = Pr or Tm)

Journal of Luminescence ◽

10.1016/0022-2313(90)90059-k ◽

1990 ◽

Vol 47 (1-2) ◽

pp. 59-64 ◽

Cited By ~ 6

Author(s):

B.M. Anghelov

Keyword(s):

Wave Functions ◽

Coupled Wave

Download Full-text