From owner-chemistry- at -ccl.net Thu Nov 12 00:36:01 2009 From: "Gang Lv yoghurt117(-)yahoo.com.cn" To: CCL Subject: CCL: Use Gamess with the atoms in molecules wavefunction computation Message-Id: <-40667-091111084445-11067-DqdveY7D7AWtyZekbSnvtA%a%server.ccl.net> X-Original-From: "Gang Lv" 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!