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

K. RAGHAVACHARI

doi:10.1002/chin.198229001

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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Anabinitiostudy of the harmonic force field and vibrational frequencies of thionylimide: Basis set and electron correlation effects

The Journal of Chemical Physics ◽

10.1063/1.443404 ◽

1982 ◽

Vol 76 (7) ◽

pp. 3668-3672 ◽

Cited By ~ 11

Author(s):

Krishnan Raghavachari

Keyword(s):

Force Field ◽

Electron Correlation ◽

Vibrational Frequencies ◽

Basis Set ◽

Correlation Effects ◽

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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Ab Initio Study of s-trans-1,3-Butadiene Using Various Levels of Basis Set and Electron Correlation: Force Constants and Exponentially Scaled Vibrational Frequencies

The Journal of Physical Chemistry ◽

10.1021/j100007a020 ◽

1995 ◽

Vol 99 (7) ◽

pp. 1913-1918 ◽

Cited By ~ 35

Author(s):

Jin Yong Lee ◽

Ohyeon Hahn ◽

Sang Joo Lee ◽

Hyuk Soon Choi ◽

Hansu Shim ◽

...

Keyword(s):

Ab Initio ◽

Electron Correlation ◽

Vibrational Frequencies ◽

Force Constants ◽

Basis Set ◽

Ab Initio Study

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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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Electron correlation effects in the ab initio study on tautomerism of guanine

Chemical Physics Letters ◽

10.1016/0009-2614(90)85357-i ◽

1990 ◽

Vol 174 (3-4) ◽

pp. 347-354 ◽

Cited By ~ 32

Author(s):

Jerzy Leszczyński

Keyword(s):

Ab Initio ◽

Electron Correlation ◽

Correlation Effects ◽

Ab Initio Study ◽

Electron Correlation Effects

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C−H···O Contacts in the Adenine···Uracil Watson−Crick and Uracil···Uracil Nucleic Acid Base Pairs: Nonempirical ab Initio Study with Inclusion of Electron Correlation Effects

The Journal of Physical Chemistry B ◽

10.1021/jp0007134 ◽

2000 ◽

Vol 104 (26) ◽

pp. 6286-6292 ◽

Cited By ~ 70

Author(s):

Pavel Hobza ◽

Jiří Šponer ◽

Elena Cubero ◽

Modesto Orozco ◽

F. Javier Luque

Keyword(s):

Nucleic Acid ◽

Ab Initio ◽

Electron Correlation ◽

Correlation Effects ◽

Ab Initio Study ◽

Acid Base ◽

Base Pairs ◽

Nucleic Acid Base ◽

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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Corrigendum to “An ab initio study of the peptide bond formation between alanine and glycine: electron correlation effects on the structure and binding energy”[J. Mol. Struct. (Theochem) 577 (2002) 267–279]

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(02)00173-2 ◽

2002 ◽

Vol 586 (1-3) ◽

pp. 241

Author(s):

Puspitapallab Chaudhuri ◽

Sylvio Canuto

Keyword(s):

Binding Energy ◽

Ab Initio ◽

Electron Correlation ◽

Bond Formation ◽

Peptide Bond ◽

Correlation Effects ◽

Ab Initio Study ◽

Peptide Bond Formation ◽

Electron Correlation Effects

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