VMD-L Mailing List

From: Mayne, Christopher G (cmayne2_at_illinois.edu)
Date: Tue Mar 26 2013 - 14:29:29 CDT

Up-to-date versions of ffTK use a default route section that specifies HF instead of RHF, which asks Gaussian to guess UHF or RHF. You can, however, modify the route to UHF specifically. Note that you will also need to modify your multiplicity appropriately.

Christopher Mayne

On Mar 26, 2013, at 12:20 PM, Francesco Pietra wrote:

> I forgot to add, could you please suggest a correct gauss route for
> ele unpaired species, I guess RHF is not
> fp
>
>
> ---------- Forwarded message ----------
> From: Francesco Pietra <chiendarret_at_gmail.com>
> Date: Tue, Mar 26, 2013 at 6:15 PM
> Subject: FFTK plugin, Water Inter issue
> To: vmd-l_at_ks.uiuc.edu
>
>
> Hello:
> At the Dept in Pisa, on a Linux machine, VMD 1.9.1, I was trying to
> parameterize (NO nitric oxide) for charmm27, in view of NAMD. At the
> Water Inter step, with indexes for both atoms as "acceptors" (as
> suggested by "Autodetect ind', and as it is reasonable), charge 0,
> mult 2, default Route #RHF/6-31G* Opt=(Z-matrix, MaxCycles=100), the
> gauss input turned out to be zero bytes, although no error message or
> log file could be seen.
>
> Any suggestion from this scanty description? Notice that the OptGeom
> step could be carried out with no problems on the same hardware/softw,
> by simply correcting the multiplicity in the FFTK gauss input
> generated file.
>
> Thanks for advice
> francesco pietra
>
> I could only re-try on next travel to Pisa. Incidentally, is any
> Gamess-US implementation in FFTK; that code is familiar to me, Gauss
> not.