scholarly journals Practical Training on Adding Polarization Function to Basis Set for Molecular Orbital Calculation of Ethylene

2017 ◽  
Vol 3 (0) ◽  
pp. n/a
Author(s):  
Shin-ichi NAGAOKA ◽  
Hiroyuki TERAMAE ◽  
Umpei NAGASHIMA
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Calculation ◽  
Basis Set ◽  
Practical Training ◽  
Polarization Function

Molecular orbital calculations on dinitrogen trioxide, N2O3

1977 ◽  
Vol 30 (12) ◽  
pp. 2613 ◽  
Author(s):  
IJ Doonan ◽  
RGAR Maclagan
Keyword(s):  
Molecular Orbital ◽  
Excited States ◽  
Molecular Orbital Calculation ◽  
Molecular Orbitals ◽  
Basis Set ◽  
Molecular Orbital Calculations ◽  
Localized Molecular Orbitals ◽  
Expansion Technique ◽  
Doubly Excited ◽  
Slater Basis

A minimal Slater basis set molecular orbital calculation on dinitrogen trioxide, N2O3, is reported. In the evaluation of integrals, non-NDDO integrals were calculated by the 3G/s expansion technique. Analysis of the wave function obtained shows weak bonding between the nitrosyl and nitro fragments and a very weak attractive interaction between the cis- oxygens. The molecular orbitals for N2O3 were expanded in terms of the NO and NO2 molecular orbitals. A correlation diagram linking the N2O3 orbitals with the NO and NO2 orbitals is presented. The localized molecular orbitals for N2O3 are analysed. A configuration interaction calculation involving the ground state and nine doubly excited state configurations is reported. Two excited states have significant contributions. A comparison is made between the results obtained by using a 3G/S expansion and a calculation using a 2G/S expansion.

Parallel Fock Matrix Construction Algorithm for Molecular Orbital Calculation Specific Computer

2006 ◽  
Vol 5 (1) ◽  
pp. 179-188
Author(s):  
Hiroaki UMEDA ◽  
Yuichi INADOMI ◽  
Hiroaki HONDA ◽  
Umpei NAGASHIMA
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Calculation ◽  
Construction Algorithm ◽  
Matrix Construction

CNDO/2 Molecular orbital calculation of the Dewar structure of benzene

1972 ◽  
Vol 12 (3) ◽  
pp. 492-494 ◽  
Author(s):  
Zdzisław Latajka ◽  
Henryk Ratajczak ◽  
W.J. Orville-Thomas ◽  
Emil Ratajczak
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Calculation

Molecular orbital calculation of biomolecules with fragment molecular orbitals

2009 ◽  
Vol 476 (1-3) ◽  
pp. 104-108 ◽  
Author(s):  
Shinji Tsuneyuki ◽  
Tomoki Kobori ◽  
Kazuto Akagi ◽  
Keitaro Sodeyama ◽  
Kiyoyuki Terakura ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Calculation ◽  
Molecular Orbitals
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