CCL:G: Problem with Molden reading Gaussian outputs
- From: "Yutao Yue" <Yutao.Yue_._gmail.com>
- Subject: CCL:G: Problem with Molden reading Gaussian outputs
- Date: Wed, 31 Dec 2008 16:11:58 -0500
Sent to CCL by: "Yutao Yue" [Yutao.Yue===gmail.com]
I have been experiencing errors while reading a Gaussian 03 single point
calculation log file to Molden (with different versions) in order to view
electron density.
It is a molecule of 52 atoms, the route section reads:
#P UBPW91/6-311G* 5D SCF(tight,QC,Maxcyc=256,Vshift=-1) POP=NBO GFINPU
T IOP(6/7=3) IOP(2/11=1) Guess=Read
I'm reading a finished .chk file as guess, just to print out basis set, MOs,
etc. When I read the log file into Molden, the error message reads:
First standard orientation encountered used
for density calculations
Use keyword gfinput in gaussian inputfile
error While reading Basis set
I can view the molecule in Molden after reading but cannot enter the
"Density Mode" to view electron density etc.
Does anybody know what is wrong? I certainly used GFINPUT and can see the basis
set information in the log file, is there a problem of format or something?
Thanks a lot and wish everybody a happy new year of 2009!
-Yutao