Dirac‐type functions as basis set for relativistic SCF calculations

1984 ◽  
Vol 80 (5) ◽  
pp. 2060-2062 ◽  
Author(s):  
G. Malli
Keyword(s):  
Basis Set ◽  
Dirac Type ◽  
Scf Calculations

Proper correction for the basis set superposition error in SCF calculations of intermolecular interactions

1987 ◽  
Vol 61 (1) ◽  
pp. 233-247 ◽  
Author(s):  
Maciej Gutowski ◽  
Frans B. Van Duijneveldt ◽  
Grzegorz Chałasiński ◽  
Lucjan Piela
Keyword(s):  
Intermolecular Interactions ◽  
Basis Set ◽  
Basis Set Superposition Error ◽  
Scf Calculations

Ab Initio Calculations of the Molecular Structures and the Electronic Properties of Sulfur-containing Compounds: III. Thioacrolein (CH2=CH–CH=S) and Thioglyoxal (S = CH–CH=S)

1982 ◽  
Vol 37 (2) ◽  
pp. 125-128
Author(s):  
Tae-Kyu Ha ◽  
M. T. Nguyen ◽  
L. Vanquickenborne
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Properties ◽  
Gradient Method ◽  
Molecular Structures ◽  
Basis Set ◽  
Double Zeta ◽  
Scf Calculations ◽  
Sulfur Containing ◽  
Sulfur Containing Compounds

Abstract Results of ab initio SCF calculations on thioacrolein (CH2=CH-CH=S) and thioglyoxal (S=CH-CH=S) are reported. The geometries are optimized by the analytical gradient method using the double zeta (DZ) basis set. The trans conformers of these molecules are calculated to be more stable than the cis conformer by 2.06 and 4.31 kcal/mol, respectively.

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