Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
D4d symmetry in GAMESS
I`m trying to apply D4d symmetry to my molecule, but the number of atoms is doubled.
It should be square antiprism in the end with 8 atoms.
Could you help me to solve this question.
Here is input file:
$CONTRL SCFTYP=UHF MULT=1 ICHARG=0 UNITS=BOHR $END
$BASIS GBASIS=TZV $END
Lithium 3.0 0.000 3.000 4.000
Fri Sep 12 '14 6:16pm
This message read 491 times