Second-order Møller–Plesset calculations on the water molecule using Gaussian-type orbital and Gaussian-type geminal theory

2008 ◽  
Vol 10 (23) ◽  
pp. 3377 ◽  
Author(s):  
Pål Dahle ◽  
Trygve Helgaker ◽  
Dan Jonsson ◽  
Peter R. Taylor
Keyword(s):  
Water Molecule ◽  
Second Order ◽  
Gaussian Type ◽  
Type Orbital ◽  
Moller Plesset

Application of Gaussian-type geminals in local second-order Møller-Plesset perturbation theory

2006 ◽  
Vol 124 (23) ◽  
pp. 234107 ◽  
Author(s):  
Robert Polly ◽  
Hans-Joachim Werner ◽  
Pål Dahle ◽  
Peter R. Taylor
Keyword(s):  
Perturbation Theory ◽  
Second Order ◽  
Gaussian Type ◽  
Moller Plesset ◽  
Plesset Perturbation Theory

THE INVESTIGATION OF ELECTRONIC PROPERTIES AND MICROSCOPIC SECOND-ORDER NONLINEAR OPTICAL BEHAVIOR OF 1-SALICYLIDENE-3-THIO-SEMICARBAZONE

2007 ◽  
Vol 16 (01) ◽  
pp. 91-99 ◽  
Author(s):  
ASLI KARAKAS ◽  
HUSEYIN UNVER ◽  
AYHAN ELMALI
Keyword(s):  
Molecular Orbital ◽  
Electronic Transition ◽  
Nonlinear Optical ◽  
Dipole Moments ◽  
Empirical Method ◽  
Second Order ◽  
Nlo Properties ◽  
Calculation Results ◽  
Moller Plesset ◽  
Semi Empirical

To investigate the microscopic second-order nonlinear optical (NLO) behavior of the 1-salicylidene-3-thio-semicarbazone Schiff base compound, the electric dipole moments (μ), linear static polarizabilities (α) and first static hyperpolarizabilites (β) have been calculated using finite field second-order Møller-Plesset perturbation (FF MP2) theory. The ab-initio results on (hyper)polarizabilities show that the investigated molecule might have microscopic NLO properties with non-zero values. To understand the NLO behavior in the context of molecular orbital structure, we have also examined the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) and the HOMO-LUMO gap in the same theoretical framework as the (hyper)polarizability calculations. In addition to the NLO properties, the electronic transition spectra have been computed using a semi-empirical method (ZINDO). ZINDO calculation results show that the electronic transition wavelengths have been estimated to be shorter than 400 nm.

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