Ab initio calculation of polyethylene deformation including electron correlation effects

We investigate many-electron correlation effects in neutral and charged coinage-metal clusters Cun, Agn, and Aun (n = 1 − 4) by ab initio calculations using fixed-node diffusion Monte Carlo (FN-DMC)...

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The additivity of polarization function and electron correlation effects in ab initio molecular-orbital calculations

Chemical Physics Letters ◽

10.1016/0009-2614(82)83053-4 ◽

1982 ◽

Vol 89 (6) ◽

pp. 497-500 ◽

Cited By ~ 53

Author(s):

Ross H. Nobes ◽

Willem J. Bouma ◽

Leo Radom

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Electron Correlation ◽

Molecular Orbital Calculations ◽

Correlation Effects ◽

Polarization Function ◽

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 effective core potential calculations on lanthanide complexes: basis sets and electron correlation effects in the study of [Gd-(H2O)9]3+

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(97)90377-8 ◽

1997 ◽

Vol 392 ◽

pp. 75-85 ◽

Cited By ~ 16

Author(s):

Ugo Cosentino ◽

Giorgio Moro ◽

Demetrio Pitea ◽

Luisella Calabi ◽

Alessandro Maiocchi

Keyword(s):

Ab Initio ◽

Electron Correlation ◽

Lanthanide Complexes ◽

Basis Sets ◽

Correlation Effects ◽

Effective Core Potential ◽

Core Potential ◽

Electron Correlation Effects

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Ab Initio Molecular Orbital Configuration Interaction study of nitrogen bis(phosphine)nickel(0): differences in electron correlation effects between .eta.1-end-on and .eta.2-side-on nitrogen coordination modes

The Journal of Physical Chemistry ◽

10.1021/j100352a006 ◽

1989 ◽

Vol 93 (15) ◽

pp. 5655-5660 ◽

Cited By ~ 2

Author(s):

Shigeyoshi Sakaki ◽

Katsutoshi Ohkubo

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Configuration Interaction ◽

Electron Correlation ◽

Correlation Effects ◽

Interaction Study ◽

Coordination Modes ◽

Orbital Configuration ◽

Electron Correlation Effects

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Ab initio path integral Monte Carlo simulations for water trimer with electron correlation effects

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2012.07.029 ◽

2012 ◽

Vol 997 ◽

pp. 7-13 ◽

Cited By ~ 7

Author(s):

Takatoshi Fujita ◽

Shigenori Tanaka ◽

Takayuki Fujiwara ◽

Masa-Aki Kusa ◽

Yuji Mochizuki ◽

...

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Ab Initio ◽

Path Integral ◽

Electron Correlation ◽

Correlation Effects ◽

Path Integral Monte Carlo ◽

Water Trimer ◽

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 investigation of the solvent and electron correlation effects on the geometries and first hyperpolarizabilities of push–pull oligomers

International Journal of Quantum Chemistry ◽

10.1002/qua.21385 ◽

2007 ◽

Vol 107 (11) ◽

pp. 2066-2074 ◽

Cited By ~ 5

Author(s):

Eric A. Perpète ◽

Denis Jacquemin

Keyword(s):

Ab Initio ◽

Electron Correlation ◽

Correlation Effects ◽

Electron Correlation Effects

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