ChemInform Abstract: A Study of Basis Set and Electron Correlation Effects in the ab initio Calculation of the Electric Dipole Hyperpolarizability of Ethene (H2C= CH2).

G. MAROULIS

doi:10.1002/chin.199304049

ChemInform Abstract: A Study of Basis Set and Electron Correlation Effects in the ab initio Calculation of the Electric Dipole Hyperpolarizability of Ethene (H2C= CH2).

ChemInform ◽

10.1002/chin.199304049 ◽

2010 ◽

Vol 24 (4) ◽

pp. no-no

Author(s):

G. MAROULIS

Keyword(s):

Ab Initio ◽

Electron Correlation ◽

Electric Dipole ◽

Ab Initio Calculation ◽

Basis Set ◽

Correlation Effects ◽

Electron Correlation Effects

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Ab initio calculation of the electronic coupling element in bimetallic model compounds [MLM]+, M = Be, Mg, Zn; L = O, S, CH2, CC; electron correlation effects and dependence on the bridge nature

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(96)04760-4 ◽

1997 ◽

Vol 390 (1-3) ◽

pp. 61-65 ◽

Cited By ~ 2

Author(s):

C.Jiménez Calzado ◽

J.Fernández Sanz

Keyword(s):

Ab Initio ◽

Electron Correlation ◽

Ab Initio Calculation ◽

Electronic Coupling ◽

Correlation Effects ◽

Model Compounds ◽

Coupling Element ◽

Electron Correlation Effects

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ChemInform Abstract: AN AB INITIO STUDY OF THE HARMONIC FORCE FIELD AND VIBRATIONAL FREQUENCIES OF THIONYL IMIDE: BASIS SET AND ELECTRON CORRELATION EFFECTS

Chemischer Informationsdienst ◽

10.1002/chin.198229001 ◽

1982 ◽

Vol 13 (29) ◽

Author(s):

K. RAGHAVACHARI

Keyword(s):

Force Field ◽

Ab Initio ◽

Electron Correlation ◽

Vibrational Frequencies ◽

Basis Set ◽

Correlation Effects ◽

Ab Initio Study ◽

Harmonic Force ◽

Electron Correlation Effects

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Ab initio study on the stability and properties of XYCO⋅ ⋅ ⋅HZ complexes. III. A comparative study of basis set and electron correlation effects for H2CO⋅ ⋅ ⋅HCl

The Journal of Chemical Physics ◽

10.1063/1.471645 ◽

1996 ◽

Vol 104 (4) ◽

pp. 1441-1451 ◽

Cited By ~ 13

Author(s):

Andrzej Nowek ◽

Jerzy Leszczyński

Keyword(s):

Comparative Study ◽

Ab Initio ◽

Electron Correlation ◽

Basis Set ◽

Correlation Effects ◽

Ab Initio Study ◽

Electron Correlation Effects ◽

The Stability

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A study of basis set and electron correlation effects in theabinitiocalculation of the electric dipole hyperpolarizability of ethene (H2C=CH2)

The Journal of Chemical Physics ◽

10.1063/1.463921 ◽

1992 ◽

Vol 97 (6) ◽

pp. 4188-4194 ◽

Cited By ~ 43

Author(s):

George Maroulis

Keyword(s):

Electron Correlation ◽

Electric Dipole ◽

Basis Set ◽

Correlation Effects ◽

Electron Correlation Effects

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Ab initio calculations of relativistic and electron correlation effects in polyatomics using the universal Gaussian basis set: XeF2

International Journal of Quantum Chemistry ◽

10.1002/qua.560550302 ◽

1995 ◽

Vol 55 (3) ◽

pp. 213-225 ◽

Cited By ~ 20

Author(s):

Gulzari L. Malli ◽

Jacek Styszynski ◽

Alberico B. F. Da Silva

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Electron Correlation ◽

Basis Set ◽

Correlation Effects ◽

Electron Correlation Effects ◽

Gaussian Basis Set

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Basis set and electron correlation effects on ab initio electronic and vibrational nonlinear optical properties of conjugated organic molecules

The Journal of Chemical Physics ◽

10.1063/1.1521725 ◽

2003 ◽

Vol 118 (2) ◽

pp. 711-718 ◽

Cited By ~ 87

Author(s):

Miquel Torrent-Sucarrat ◽

Miquel Solà ◽

Miquel Duran ◽

Josep M. Luis ◽

Bernard Kirtman

Keyword(s):

Optical Properties ◽

Ab Initio ◽

Electron Correlation ◽

Nonlinear Optical ◽

Organic Molecules ◽

Nonlinear Optical Properties ◽

Basis Set ◽

Correlation Effects ◽

Conjugated Organic Molecules ◽

Electron Correlation Effects

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Basis set and electron correlation effects in all-electron ab initio calculations of the static dipole polarizability of small cadmium selenide clusters, (CdSe)n, n=1,2,3,4

Chemical Physics ◽

10.1016/j.chemphys.2006.09.038 ◽

2006 ◽

Vol 331 (1) ◽

pp. 19-25 ◽

Cited By ~ 32

Author(s):

Panaghiotis Karamanis ◽

George Maroulis ◽

Claude Pouchan

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Cadmium Selenide ◽

Electron Correlation ◽

Basis Set ◽

Dipole Polarizability ◽

Correlation Effects ◽

Electron Correlation Effects

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Basis Set and Electron Correlation Effects on ab Initio Calculations of Cation-π/H-Bond Stair Motifs

The Journal of Physical Chemistry A ◽

10.1021/jp034103q ◽

2003 ◽

Vol 107 (32) ◽

pp. 6249-6258 ◽

Cited By ~ 25

Author(s):

René Wintjens ◽

Christophe Biot ◽

Marianne Rooman ◽

Jacky Liévin

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Electron Correlation ◽

Basis Set ◽

Correlation Effects ◽

Electron Correlation Effects

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Ab initio molecular orbital calculations of conformational energies of ethyl methyl ether: basis set and electron correlation effects

Journal of the Chemical Society Faraday Transactions ◽

10.1039/ft9918703207 ◽

1991 ◽

Vol 87 (19) ◽

pp. 3207 ◽

Cited By ~ 9

Author(s):

Seiji Tsuzuki ◽

Kazutoshi Tanabe

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Methyl Ether ◽

Electron Correlation ◽

Basis Set ◽

Molecular Orbital Calculations ◽

Correlation Effects ◽

Ethyl Methyl ◽

Electron Correlation Effects ◽

Conformational Energies

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Ab initio calculation of polyethylene deformation including electron correlation effects

Journal of Polymer Science Polymer Physics Edition ◽

10.1002/pol.1983.180210806 ◽

1983 ◽

Vol 21 (8) ◽

pp. 1341-1346 ◽

Cited By ~ 39

Author(s):

S. Suhai

Keyword(s):

Ab Initio ◽

Electron Correlation ◽

Ab Initio Calculation ◽

Correlation Effects ◽

Electron Correlation Effects

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