From: Josh Vermaas (vermaas2_at_illinois.edu)
Date: Tue Mar 26 2013 - 13:48:40 CDT

Hi Francesco,

RHF requires electrons to be paired (which are generally multiplicity 1
in my experience). For my systems with unpaired electrons, I needed to
use UHF instead of RHF on the route line for gaussian to not segfault.

-Josh Vermaas

On 03/26/2013 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.