CCL:G: bug generating .wfx file in gaussian 09
- From: "Emilio Juarez"
<ejjuarezperez-*-gmail.com>
- Subject: CCL:G: bug generating .wfx file in gaussian 09
- Date: Mon, 14 Nov 2011 12:21:05 -0500
Sent to CCL by: "Emilio Juarez" [ejjuarezperez||gmail.com]
Hello CCLers,
I am trying to obtain a .wfx file for AIMAll from a single point energy
calculation in Gaussian 09, Revision B.01 and I dont get it.
the head of the .com file is
#rmpw1pw/gen pseudo=read NOSYMM density=current force out=wfx
gen and pseudo=read is for a basis set with ECP, a LANL2DZdp ECP from EMSL
Basis Set Exchange Library.
The molecule contains a Te atom.
The last row of the .com file have the name of the .wfx. The file is not
generated and i can see the next error:
PGFIO-F-/OPEN/unit=31/error code returned by host stdio - 2.
File name =
In source file wrtwfn.f, at line number 38
Also, the .out file has not a normal termination, I can read as last row
" Writing a WFNX file to \00."
I think that it is a problem in Gaussian because, the same optimized molecule
but using Se instead of Te atom there is no problem to generate the .wfx.
Also, I have tried to generate a fchk file to overcome this problem and to use
with AIMAll but also there are problems. The .chk file for the Se molecule is
converted to fchk without problems but the molecule with Te atom the command
"formchk" fails with the next message:
Read checkpoint file Te.chk
Write formatted file Te.fchk
Missing data for FChkPn.
Error termination via Lnk1e at Mon Nov 14 17:30:28 2011.
Segmentation fault
Any ideas? or report to Gaussian Inc.?
Summary: i am not able to get .wfx or .fchk files from molecules containing
atoms from 5th period or higher which they are taking LANL2DZdp ECP basis set.
The .wfn files are not valid for me because i will use AIMAll after that.