CCL:G: G03 checkpoint file of ONIOM
- From: "Miko Felix" <mfx-,-mmqc.org>
- Subject: CCL:G: G03 checkpoint file of ONIOM
- Date: Mon, 4 Oct 2010 05:46:55 -0400
Sent to CCL by: "Miko Felix" [mfx(-)mmqc.org]
Dear CCLers,
has anyone ever tried to get the formatted checkpoint file in G03 out of the
ONIOM calculation? The following command:
GAUSS_MEMDEF=9000000 formchk pro-ext-recalc.gjf.chk pro-ext-recalc.gjf.fchk
gives in the output only MM-part. (GAUSS_MEMDEF is required, otherwise
formchk will segfault)
The header then looks like this:
..
FOpt ONIOM(B3LYP/6-31G(d):AMBER/ZDO) Mixed
Number of atoms I 2048
Charge I 0
Multiplicity I 2
Number of electrons I 0
Number of alpha electrons I 0
Number of beta electrons I 0
Number of basis functions I 0
Number of independant functions I 0
Number of point charges in /Mol/ I 0
Number of translation vectors I 0
How do I get the formatted checkpoint file with the QM-region inside? I
could not find any information nor hints in Gaussian manual.
Thanks, MFX