ASA FUNCTIONS FROM A 3-21G BASIS SET


PERIODIC TABLE

Click on each atom to see the fitted atomic basis set.

H

 

He

Li

Be

 

B

C

N

O

F

Ne

Na

Mg

Al 

Si

P

S

Cl

Ar

K

Ca

Sc

Ti

V

Cr

Mn

Fe

Co

Ni

Cu

Zn

Ga

Ge

As

Se

Br

 Kr

 

 

Text files are composed by fitted basis set information: quadratic error integral function, number of fitted functions, ASA exponents and coefficients. Additionally, each atomic file contains the main Hartree-Fock results computed with ATOMIC 90 program.

Tables for N=3, 4 and 5 1s GTO fitted, minimizing Quadratic Error Integral Function, with respect an ab initio 3-21G basis set for Li to Kr. H and He atoms are described separately using one and five functions.