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

Miquel Torrent-Sucarrat; Miquel Solà; Miquel Duran; Josep M. Luis; Bernard Kirtman

doi:10.1063/1.1521725

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 on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules

The Journal of Chemical Physics ◽

10.1063/1.1667465 ◽

2004 ◽

Vol 120 (14) ◽

pp. 6346-6355 ◽

Cited By ~ 49

Author(s):

Miquel Torrent-Sucarrat ◽

Miquel Solà ◽

Miquel Duran ◽

Josep M. Luis ◽

Bernard Kirtman

Keyword(s):

Optical Properties ◽

Electron Correlation ◽

Nonlinear Optical ◽

Organic Molecules ◽

Nonlinear Optical Properties ◽

Basis Set ◽

Correlation Effects ◽

Conjugated Organic Molecules ◽

Electron Correlation Effects

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Electron correlation effects on the nonlinear optical properties of conjugated polyenes

Chemical Physics Letters ◽

10.1016/j.cplett.2008.04.020 ◽

2008 ◽

Vol 457 (1-3) ◽

pp. 276-278 ◽

Cited By ~ 14

Author(s):

Qingxu Li ◽

Liping Chen ◽

Qikai Li ◽

Zhigang Shuai

Keyword(s):

Optical Properties ◽

Electron Correlation ◽

Nonlinear Optical ◽

Nonlinear Optical Properties ◽

Correlation Effects ◽

Conjugated Polyenes ◽

Electron Correlation Effects

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The choice of basis set for calculations of linear and nonlinear optical properties of conjugated organic molecules in gas and in dielectric medium by the example of p-nitroaniline

Computational Materials Science ◽

10.1016/j.commatsci.2005.05.011 ◽

2007 ◽

Vol 38 (3) ◽

pp. 467-472 ◽

Cited By ~ 11

Author(s):

M.Yu. Balakina ◽

S.E. Nefediev

Keyword(s):

Optical Properties ◽

Nonlinear Optical ◽

Organic Molecules ◽

Dielectric Medium ◽

Nonlinear Optical Properties ◽

Basis Set ◽

Conjugated Organic Molecules ◽

Linear And Nonlinear

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Nonlinear optical properties of linear chains and electron-correlation effects

Physical Review B ◽

10.1103/physrevb.38.1573 ◽

1988 ◽

Vol 38 (2) ◽

pp. 1573-1576 ◽

Cited By ~ 267

Author(s):

J. R. Heflin ◽

K. Y. Wong ◽

O. Zamani-Khamiri ◽

A. F. Garito

Keyword(s):

Optical Properties ◽

Electron Correlation ◽

Nonlinear Optical ◽

Nonlinear Optical Properties ◽

Correlation Effects ◽

Linear Chains ◽

Electron Correlation Effects

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Ab initio finite oligomer method for nonlinear optical properties of conjugated polymers. Effect of electron correlation on the static longitudinal hyperpolarizability of polyacetylene

Chemical Physics Letters ◽

10.1016/0009-2614(95)00907-l ◽

1995 ◽

Vol 244 (1-2) ◽

pp. 59-64 ◽

Cited By ~ 83

Author(s):

Teressa Tangredi Toto ◽

Joseph L. Toto ◽

Celso P. de Melo ◽

Muhammad Hasan ◽

Bernard Kirtman

Keyword(s):

Optical Properties ◽

Conjugated Polymers ◽

Ab Initio ◽

Electron Correlation ◽

Nonlinear Optical ◽

Nonlinear Optical Properties

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Nonlinear optical properties of new synthesized conjugated organic molecules based on pyrimidine and oxazepine

Optical and Quantum Electronics ◽

10.1007/s11082-016-0549-3 ◽

2016 ◽

Vol 48 (5) ◽

Cited By ~ 3

Author(s):

Z. Sofiani ◽

S. Khannyra ◽

A. Boucetta ◽

M. ElJouad ◽

K. Bouchouit ◽

...

Keyword(s):

Optical Properties ◽

Nonlinear Optical ◽

Organic Molecules ◽

Nonlinear Optical Properties ◽

Conjugated Organic Molecules

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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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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 of the nonlinear optical properties of urea: Electron correlation and dispersion effects

International Journal of Quantum Chemistry ◽

10.1002/qua.560560853 ◽

1995 ◽

Vol 56 (S29) ◽

pp. 497-507 ◽

Cited By ~ 288

Author(s):

C. Adant ◽

M. Dupuis ◽

J. L. Bredas

Keyword(s):

Optical Properties ◽

Ab Initio ◽

Electron Correlation ◽

Nonlinear Optical ◽

Nonlinear Optical Properties ◽

Ab Initio Study ◽

Dispersion 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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