Gaussian basis sets for ab initio calculation of NLO properties of polyatomic molecules

2010 ◽  
Vol 10 (3-6) ◽  
pp. 239-256
Author(s):  
Diego Paschoal ◽  
Marcello F. Costa ◽  
Georgia M.A. Junqueira ◽  
Hélio F. Dos Santos
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Polyatomic Molecules ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Nlo Properties

Evaluation of Gaussian basis sets in ab initio

1983 ◽  
Vol 111 ◽  
pp. 387-396 ◽  
Author(s):  
John W. Jost ◽  
Chester T. O'Konski
Keyword(s):  
Ab Initio ◽  
Basis Sets ◽  
Gaussian Basis Sets

Uniform quality constrained gaussian basis sets

1977 ◽  
Vol 55 (7) ◽  
pp. 1181-1192 ◽  
Author(s):  
Paul G. Mezey ◽  
Imre G. Csizmadia
Keyword(s):  
Ab Initio ◽  
Optimization Technique ◽  
Quality Criterion ◽  
Basis Sets ◽  
Integration Time ◽  
Program System ◽  
Gaussian Basis Sets ◽  
Direct Optimization ◽  
Time Saving ◽  
Exponent Sets

Uniformly balanced (6S3P), (7S3P), and (8S4P) gaussian basis sets with identical exponent sets for functions describing the 2s and 2p subshells have been obtained for the first row atoms. The basis sets have been determined using a direct optimization technique; they are thoroughly balanced and satisfy a rigorous quality criterion. These uniform quality constrained basis sets were designed for applications in ab initio programs of the type of the GAUSSIAN 70 program system, that may utilize the integration-time saving constraint α2s = α2p.

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