The Dirac equation in the algebraic approximation. II. Extended basis set calculations for hydrogenic atoms

1984 ◽  
Vol 17 (7) ◽  
pp. 1201-1209 ◽  
Author(s):  
K G Dyall ◽  
I P Grant ◽  
S Wilson
1985 ◽  
Vol 63 (7) ◽  
pp. 1487-1491 ◽  
Author(s):  
Giuseppe Del Re ◽  
Sándor Fliszár ◽  
Michel Comeau ◽  
Claude Mijoule

Net charges and valence AO's for ammonia, methylamine, dimethylamine, and trimethylamine were calculated using extended basis sets. Superposition effects, evaluated by replacing Pople's standard 6-31G* basis by an extended form in which the basis of the ammonia H atoms and of the methyl groups of trimethylamine are retained in the treatment of each molecule, indicate that the quality of the treatment of amine nitrogen atoms is strongly dependent on the number of methyl groups. A new, augmented basis is proposed for the hydrogens, which appears to be reasonably well balanced: comparison with familiar (e.g., 6-31G*) calculations illustrates in what manner the treatment of nitrogen is worsened when even just one methyl group is replaced by hydrogen unless the impoverishment of the basis is suitably taken care of.


1975 ◽  
Vol 10 (1) ◽  
pp. 67-70
Author(s):  
L. V. Belyavskaya ◽  
G. O. Yarkovoi ◽  
V. E. Sorochinskaya ◽  
A. A. Stempkovskaya ◽  
V. P. Morozov

1981 ◽  
Vol 23 (5) ◽  
pp. 2093-2098 ◽  
Author(s):  
G. W. F. Drake ◽  
S. P. Goldman
Keyword(s):  

1987 ◽  
Vol 91 (9) ◽  
pp. 2353-2354 ◽  
Author(s):  
Mark S. Gordon ◽  
John. Heitzinger

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