Keyword category:

Electrostatic Potential

STO3G

Description

By default, a STO-6G basis is used to "deorthogonalize" the semiempirical density matrix for additional flexibility. The STO3G keyword overrides this default and uses the smaller STO-3G basis instead. The option has received little testing, but is provided nonetheless since preliminary testing shows it to give about the same charge and ESP values as the STO-6G and requires approximately 1/3 of the computer time.

See also:

ESP, STO6G