Quality of Gaussian basis sets: Direct optimization of orbital exponents by the method of conjugate gradients

1975 ◽  
Vol 63 (1) ◽  
pp. 581-585 ◽  
Author(s):  
Roy E. Kari ◽  
Paul G. Mezey ◽  
Imre G. Csizmadia
Keyword(s):  
Conjugate Gradients ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Direct Optimization ◽  
Method Of Conjugate Gradients ◽  
Orbital Exponents

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.

Study of the quality of Gaussian basis sets for carbon and silicon: Calculations on methane and silane

1979 ◽  
Vol 15 (3) ◽  
pp. 261-270 ◽  
Author(s):  
R. Daudel ◽  
R. A. Poirier ◽  
J. D. Goddard ◽  
I. G. Csizmadia
Keyword(s):  
Basis Sets ◽  
Gaussian Basis Sets
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