On the importance of correlation effects for the parameters of semi-empirical molecular orbital calculations

1967 ◽  
Vol 7 (3) ◽  
pp. 230-235 ◽  
Author(s):  
Aage E. Hansen
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Calculations ◽  
Correlation Effects ◽  
Semi Empirical

Molecular orbital calculations for sulphur-nitrogen heterocycles. I. The 3-hydroxyisothiazole system

1968 ◽  
Vol 21 (5) ◽  
pp. 1113 ◽  
Author(s):  
JR Christie ◽  
B Selinger
Keyword(s):  
Molecular Orbital ◽  
Perturbation Analysis ◽  
Related Species ◽  
Nitrogen Heterocycles ◽  
Chemical Properties ◽  
Molecular Orbital Calculations ◽  
Semi Empirical ◽  
Scf Calculations

LCAO-SCF calculations of various types have been performed for 3-hydroxy-isothiazole and related species. A perturbation analysis has shown that the values assigned to some of the semi-empirical parameters affect the results to a greater extent than has been supposed. Some of the chemical properties can be rationalized on the basis of these calculations.

Theoretical CD Spectrum Evaluation of the Indolylfulgide Molecules by Using Semi-Empirical Molecular Orbital Calculations

2001 ◽  
Vol 74 (6) ◽  
pp. 1101-1108 ◽  
Author(s):  
Eikoh Ankai ◽  
Kazuhisa Sakakibara ◽  
Soichi Uchida ◽  
Yuki Uchida ◽  
Yayoi Yokoyama ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Calculations ◽  
Cd Spectrum ◽  
Semi Empirical ◽  
Spectrum Evaluation

Semi-empirical molecular orbital calculations on some tautomers of cytosine

1971 ◽  
Vol 23 (2) ◽  
pp. 138-146 ◽  
Author(s):  
Donna L. Breen ◽  
R. L. Flurry
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Calculations ◽  
Semi Empirical
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