Dear all,
I got the answer from Gaussian, Inc., and it is below.
Hello Igors,
Thank you for giving us a chance to
comment.
The problem is that you have "Dis
Rep Cav", which are non-electrostatic terms included in the G03
PCM models for the final energy. However, only limited number of
solvents are defined (as in G03) and limited number of elements
are available. For example, n,n-DiMethylFormamide is not
available in G03.
Please remove "Dis Rep Cav" and it
should be fine.
Lufeng Zou,
Ph.D.
Technical Support
Gaussian, Inc.
help++gaussian.com
If we read between the lines, this
probably means "please use SMD and not obsolete methods,
if You care about non-electrostatic interactions".
For me, the reason to use Dis Rep Cav was so that I can use the low-cost CPCM
instead of presumably high-cost IEFPCM mentioned as the basis for
SMD in G09 Reference (these considerations were based on
previous experience by the senior lab staff). However, I did not
manage to note that "SMD" is in fact "an option to PCM calculations", so now I did
p-nitroaniline
in DCM solution with SCRF=(CPCM,SMD,Solvent=…), as well as with
SCRF=(IEFPCM,SMD,Solvent=…), with the
following results:
1. Both route sections did not bring about any errors
2. IEFPCM calculation actually lasted almost a minute less than
CPCM one (2:7 vs. 2:53 minutes).
3. Error on polarization charges was 0.016 for IEFPCM and 0.306
for CPCM.
So now I at least understand why CPCM is not suggested by Gaussian,
Inc. staff. Thanks to Dr. Zou for the comment and to
Zhiqiang
Zhang for raising the issue!
With best regards,
Igors Mihailovs
ISSP UL
On 03/09/17 19:16, Igors Mihailovs
igorsm|*|cfi.lu.lv wrote:
Dear all,
I have encountered the same problem when trying to use DMFA with SCRF=Read
(in my case, also Dis Rep, along with
Cav and Surface=SAS).
Also Gaussian 09, rev. D.01. It seems to me that
N,N-DMFA is not completely defined in this version? I
postponed writing to Gaussian, Inc.,
but I will do it now as other people have the same issue, if
nobody reports here today.
Using the following non-standard input for
PCM:
Surface=SAS Dis Rep Cav NonEq=Write RSolv=2.647
--- end of non-standard input.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model
: C-PCM.
Atomic radii :
UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly
selection.
Cavity
type : SAS (Solvent
Accessible Surface)
(Alpha=1.000).
Cavity algorithm : GePol (No added
spheres)
Default sphere list used, NSphG=
52.
Lebedev-Laikov grids with approx.
5.0 points / Ang**2.
Smoothing algorithm: Karplus/York
(Gamma=1.0000).
Polarization charges: spherical
gaussians, with
point-specific
exponents (IZeta= 3).
Self-potential: point-specific
(ISelfS= 7).
Self-field : sphere-specific E.n
sum rule (ISelfD= 2).
Solvent
: n,n-DiMethylFormamide, Eps=
37.219000 Eps(inf)= 2.046330
RSolv= 2.647000 Ang.
------------------------------------------------------------------------------
Warning! Inconsistent VMol and RSolv for this solvent,
using VMol= 77.69 Ang**3.
No solvent atoms in DisRep.
Error termination via Lnk1e in /home/igors/g09/l301.exe at
Wed May 24 20:48:59 2017.
Job cpu time: 0 days
0 hours 0 minutes 8.5
seconds.
File lengths (MBytes): RWF= 610
Int= 0 D2E= 0
Chk= 25 Scr=
1
If there is no manual definition of RSolv, the
following is printed:
Solvent
: n,n-DiMethylFormamide,
Eps= 37.219000 Eps(inf)= 2.046330
RSolv= 0.000000 Ang.
------------------------------------------------------------------------------
Warning! Inconsistent VMol and RSolv for this solvent,
using VMol= 0.00 Ang**3.
No solvent atoms in DisRep.
Error termination via Lnk1e in /home/igors/g09/l301.exe at
Fri May 19 02:16:27 2017
With
best regards,
Igors Mihailovs
ISSP UL
On 03/09/17 01:37, Zhiqiang Zhang zhangzq/./udel.edu wrote:
Sent to CCL by: "Zhiqiang Zhang" [zhangzq{=}udel.edu]
Hi all,
I am doing calculation with solvent and get the error "No solvent atoms in
DisRep" at the end. I am trying
to include the dispersion and repulsion correction in my calculation.
My input file:
# opt() freq m062x/6-311G(2df,p) SCRF(CPCM, solvent=AceticAcid, read)
Title Card Required
0 1
O 0.00000000 0.00000000 0.11813800
H 0.00000000 0.75681000 -0.47255200
H 0.00000000 -0.75681000 -0.47255200
dis
rep
cav
/*End of my input file*/
The last two lines of the log files:
No solvent atoms in DisRep.
Error termination via Lnk1e in /opt/shared/gaussian/g09d01/g09/l301.exe at Sat
Sep 2 17:24:24 2017.
Does anybody know how to resolve this issue?
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