CCL: Use Gamess with the atoms in molecules wavefunction computation
- From: "Gang Lv" <yoghurt117|yahoo.com.cn>
- Subject: CCL: Use Gamess with the atoms in molecules wavefunction
computation
- Date: Wed, 11 Nov 2009 08:44:41 -0500
Sent to CCL by: "Gang Lv" [yoghurt117++yahoo.com.cn]
I have computated the molecule with the AIMPAC=.true. and the RUNTYP=ENERGY in
$CONTRL part, with MP2 method. And the $MP2 MP2PRP=.TRUE. $END is added. Part
of the input file is as follow:
$CONTRL SCFTYP=RHF RUNTYP=PROP MPLEVL=2 MAXIT=30 MULT=1 AIMPAC=.TRUE.
RUNTYP=ENERGY $END
$SYSTEM TIMLIM=525600 MEMORY=52428800 $END
$BASIS GBASIS=N21 NGAUSS=3 $END
$SCF DIRSCF=.TRUE. $END
$MP2 MP2PRP=.TRUE. $END
$DATA
Then after finished the computation, I found three files in the 'temp' directry,
i.e, an *.dat, an *.F09 and an *.F16.
My question is how to produce the *.wfn file. And another is how to produce the
wfn file if I use DFT method. Thank you!