MaxIT Classic Instrukcja Użytkownika Pobierz pdf (Strona 7)

Input file

Ok, lets start with an input-file.

PC-Gamess/FireFly is very flexible, it contains a lot of setting possibilities. Both, system

and calculation options. But often you need only some of them. Of course, the amount

of input-file depends of calculation type.

The ASCII-file consists of groups (_$XYZ [....] $END) which contain according settings.

Attention should be paid to a space character before every group.

There is also a possibility to insert some comments between groups (! comment).

! Short example of a H2O geometry optimization

$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE $END

$SYSTEM MWORDS=10 $END

$BASIS GBASIS=N21 NGAUSS=3 $END

$DATA

1st row is reserved for a comment

O 8.0 0.0 0.0 0.0

H 1.0 1.0 1.0 0.0

H 1.0 -1.0 1.0 0.0

$END

1 2 3 4 5 6 7 8 9 10 11 12 ... 33 34

Brak uwag

MaxIT Classic Instrukcja Użytkownika Strona 7