Gaussian PBC input files?
- From: Geoff Hutchison <grh25_at_cornell.edu>
- Subject: Gaussian PBC input files?
- Date: Wed, 8 Dec 2004 15:29:15 -0500
I've been trying to run PBC calculations with g03 unsuccessfully. (I'm
currently trying g03 C.02, but have tried older versions too.) This is
running on a Linux box, and runs other Gaussian jobs just fine.
Here's my test file -- it's for graphite, and was quite literally
copied out of the G03 manual. (I figured I was having problems with
input in *my* files first, so I decided to try theirs...)
---- graphite.com
#n HF/6-31+G* SCF=Tight PBC(NKPoint=48,CellRange=20)
graphite
0 1
C 0.000000 0.000000 0.000000
C 0.000000 1.429118 0.000000
TV 2.475315 0.000000 0.000000
TV -1.219952 2.133447 0.000000
----
In return, I get: (lots of stuff, and carbon coordinates) ...
TV 2.47532 0. 0.
TV -1.21995 2.13345 0.
End of file in ZSymb.
Error termination via Lnk1e in /usr/local/g03/l101.exe at Wed Dec 8
15:22:53
2004.
Any help or suggestions would be greatly appreciated. Thanks in advance!
-Geoff
--
-Dr. Geoffrey Hutchison <grh25_at_cornell.edu>
Abruqa Group, Molelectronics (607) 255-7568
Cornell Chemistry http://abruna.chem.cornell.edu/