Intrinsic Resolution of Molecular Electronic Wave Functions and Energies in Terms of Quasi-atoms and Their Interactions

Aaron C. West; Michael W. Schmidt; Mark S. Gordon; Klaus Ruedenberg

doi:10.1021/acs.jpca.6b10911

Intrinsic Resolution of Molecular Electronic Wave Functions and Energies in Terms of Quasi-atoms and Their Interactions

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.6b10911 ◽

2017 ◽

Vol 121 (5) ◽

pp. 1086-1105 ◽

Cited By ~ 17

Author(s):

Aaron C. West ◽

Michael W. Schmidt ◽

Mark S. Gordon ◽

Klaus Ruedenberg

Keyword(s):

Wave Functions ◽

Molecular Electronic ◽

Electronic Wave ◽

Intrinsic Resolution ◽

Electronic Wave Functions

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Analytic Raman intensities from molecular electronic wave functions

The Journal of Chemical Physics ◽

10.1063/1.450121 ◽

1986 ◽

Vol 84 (1) ◽

pp. 531-532 ◽

Cited By ~ 262

Author(s):

Michael J. Frisch ◽

Yukio Yamaguchi ◽

Jeffrey F. Gaw ◽

Henry F. Schaefer ◽

J. Stephen Binkley

Keyword(s):

Wave Functions ◽

Molecular Electronic ◽

Electronic Wave ◽

Electronic Wave Functions ◽

Raman Intensities

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On the Basis of the Main Methods of Calculating Molecular Electronic Wave Functions

Advances in Quantum Chemistry ◽

10.1016/s0065-3276(08)60376-7 ◽

1964 ◽

pp. 115-143 ◽

Cited By ~ 11

Author(s):

R. Daudel

Keyword(s):

Wave Functions ◽

Molecular Electronic ◽

Electronic Wave ◽

Electronic Wave Functions

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Application of the virial theorem to the study of molecular electronic wave functions

Theoretica Chimica Acta ◽

10.1007/bf00558023 ◽

1976 ◽

Vol 41 (1) ◽

pp. 51-58 ◽

Cited By ~ 1

Author(s):

Martin Jungen

Keyword(s):

Virial Theorem ◽

Wave Functions ◽

Molecular Electronic ◽

Electronic Wave ◽

Electronic Wave Functions

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Generalization of the Optimized-Basis-Set Multi-Configuration Spin-Coupled method for the ab initio calculation of atomic and molecular electronic wave functions

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1996)59:5<349::aid-qua1>3.0.co;2-y ◽

1996 ◽

Vol 59 (5) ◽

pp. 349-378 ◽

Cited By ~ 20

Author(s):

Fabio E. Penotti

Keyword(s):

Ab Initio ◽

Ab Initio Calculation ◽

Wave Functions ◽

Basis Set ◽

Molecular Electronic ◽

Electronic Wave ◽

Coupled Method ◽

Electronic Wave Functions

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Intrinsic local constituents of molecular electronic wave functions. I. Exact representation of the density matrix in terms of chemically deformed and oriented atomic minimal basis set orbitals

Theoretical Chemistry Accounts ◽

10.1007/s00214-007-0308-4 ◽

2007 ◽

Vol 120 (1-3) ◽

pp. 281-294 ◽

Cited By ~ 32

Author(s):

Joseph Ivanic ◽

Gregory J. Atchity ◽

Klaus Ruedenberg

Keyword(s):

Density Matrix ◽

Wave Functions ◽

Basis Set ◽

Exact Representation ◽

Molecular Electronic ◽

Minimal Basis ◽

Electronic Wave ◽

Electronic Wave Functions

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Intrinsic local constituents of molecular electronic wave functions. II. Electronic structure analyses in terms of intrinsic oriented quasi-atomic molecular orbitals for the molecules FOOH, H2BH2BH2, H2CO and the isomerization HNO → NOH

Theoretical Chemistry Accounts ◽

10.1007/s00214-007-0313-7 ◽

2007 ◽

Vol 120 (1-3) ◽

pp. 295-305 ◽

Cited By ~ 16

Author(s):

Joseph Ivanic ◽

Klaus Ruedenberg

Keyword(s):

Electronic Structure ◽

Molecular Orbitals ◽

Wave Functions ◽

Molecular Electronic ◽

Electronic Wave ◽

Electronic Wave Functions

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Discontinuous approximate molecular electronic wave-functions

International Journal of Quantum Chemistry ◽

10.1002/qua.560110108 ◽

1977 ◽

Vol 11 (1) ◽

pp. 81-102 ◽

Cited By ~ 37

Author(s):

Edward W. Stuebing ◽

John H. Weare ◽

Robert G. Parr

Keyword(s):

Wave Functions ◽

Molecular Electronic ◽

Electronic Wave ◽

Electronic Wave Functions

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The most efficacious one‐electron bases for determining and representing correlated molecular electronic wave functions. Unity in seemingly disparate electron correlation methods

The Journal of Chemical Physics ◽

10.1063/1.443533 ◽

1982 ◽

Vol 76 (9) ◽

pp. 4564-4570 ◽

Cited By ~ 12

Author(s):

Paul G. Jasien ◽

Clifford E. Dykstra

Keyword(s):

Electron Correlation ◽

Wave Functions ◽

Molecular Electronic ◽

Electronic Wave ◽

Correlation Methods ◽

Electronic Wave Functions

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The optimized-basis-set multiconfiguration spin-coupled method for the ab initio calculation of atomic and molecular electronic wave functions

International Journal of Quantum Chemistry ◽

10.1002/qua.560460404 ◽

1993 ◽

Vol 46 (4) ◽

pp. 535-576 ◽

Cited By ~ 19

Author(s):

Fabio E. Penotti

Keyword(s):

Ab Initio ◽

Ab Initio Calculation ◽

Wave Functions ◽

Basis Set ◽

Molecular Electronic ◽

Electronic Wave ◽

Coupled Method ◽

Electronic Wave Functions

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An efficient pseudo-spectral method for the description of atomic electronic wave functions – Application to the hydrogen atom in a uniform magnetic field

Chemical Physics ◽

10.1016/j.chemphys.2018.09.025 ◽

2018 ◽

Vol 515 ◽

pp. 299-314

Author(s):

Clemens Woywod ◽

Susmita Roy ◽

Kiran Sankar Maiti ◽

Kenneth Ruud

Keyword(s):

Magnetic Field ◽

Hydrogen Atom ◽

Spectral Method ◽

Uniform Magnetic Field ◽

Wave Functions ◽

Electronic Wave ◽

Electronic Wave Functions ◽

Pseudo Spectral Method ◽

Pseudo Spectral

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