Customizing pre-defined basis sets window

            Each basis set is defined by a separate text in Gamess format, which can be obtained from PNNL's Basis Set Order webpage:

http://www.emsl.pnl.gov/forms/basisform.html

The text consists of sections like "GALLIUM      ! (4s,4p)->[2s,2p]" (describing basis functions), "TE-ECP GEN 46    4" (describing ECP). The sections in the text can be given in any sequence. Comment lines are not read by the program. All defined basis sets are stored in "basissets.txt" file in Chemcraft root folder.

 

 

 

 

BACK