scholarly journals Communication: A new approach to dual-basis second-order Møller–Plesset calculations

2011 ◽  
Vol 134 (8) ◽  
pp. 081103 ◽  
Author(s):  
Jia Deng ◽  
Peter M. W. Gill
Keyword(s):  
Second Order ◽  
Dual Basis ◽  
New Approach ◽  
Moller Plesset

Second-order Møller–Plesset calculations with dual basis sets

2003 ◽  
Vol 118 (21) ◽  
pp. 9497-9503 ◽  
Author(s):  
Krzysztof Wolinski ◽  
Peter Pulay
Keyword(s):  
Second Order ◽  
Basis Sets ◽  
Dual Basis ◽  
Moller Plesset

Dual-basis second-order Møller-Plesset perturbation theory: A reduced-cost reference for correlation calculations

2006 ◽  
Vol 125 (7) ◽  
pp. 074108 ◽  
Author(s):  
Ryan P. Steele ◽  
Robert A. DiStasio ◽  
Yihan Shao ◽  
Jing Kong ◽  
Martin Head-Gordon
Keyword(s):  
Perturbation Theory ◽  
Second Order ◽  
Dual Basis ◽  
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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