Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
Atomic Basis Set
Mikhail Altaisky
altaisky@jinr.ru
Can anybody tell me what is written in the ATOMIC BASIS SET section of the PC GAMESS output file between the exponent and the contraction
coefficient? The latter is in ( ), but what number stands before it?
(The output is from 3-21G basis)
SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS
C
1 S 1 172.256000 2.093132 ( 0.061767) 1 S 2 25.910900 2.936751 ( 0.358794)
1 S 3 5.533350 1.801737 ( 0.700713)
exponent ???????? (Contr Coeff)
Thanks,
Mikhail Altaisky
Fri Aug 12 '11 7:59am
This message read 1074 times