CCL:G: Gaussian SCRF error "No solvent atoms in DisRep"

On Thu, Sep 7, 2017 at 10:14 AM, Igors Mihailovs igorsm|a|cfi.lu.lv <owner-chemistry . ccl.net> wrote:

Hi Zhiqiang,

Yes, I got that, but notice Dr. Zou writes about G03 PCM models. It definitely means Gaussian, Inc. people are considering manual definition of Dis Rep Cav as something truly outdated, so that they did not update the list for G09 and G16. Whereas both epsilons and SMD parameters are there for all solvents listed in the manual.

So we can probably look for the list of changes between G03 and G09 to check if the solvent we need has these parameters defined. In G03 Reference, only 24 solvents are listed as parametrized ones (neither DMFA, nor AcOH is there), whereas in G09 Reference there are 184 ones, with those 24 going as first. I consider therefore that all those 160 solvents cannot be used with Dis Rep Cav… I checked for CarbonDiSulfide and NitroBenzene – they both produce the same error, No solvent atoms in DisRep.
Some of these solvents quite obviously are not augmentable with non-electrostatics (e.g., Xylene-mixture), though :)

With best wishes,
Igors Mihailovs
ISSP UL

On 06/09/17 23:45, Zhiqiang Zhang zqzhang2101-$-gmail.com wrote:
Hi Igors,

Thank you for sharing this comment. In my understanding, the comment from Gaussian, Inc. staff means not all the solvents available in their database (like n,n-DiMethylFormamide in your case) are defined for “Dis Rep Cav” calculation. This is information is not very clear in the G09 manual on their website. Maybe this is an obsolete method as you mentioned and we can use SMD to get the results.

Best,

Zhiqiang Zhang

From: Igors Mihailovs igorsm^^^cfi.lu.lv
Sent: Wednesday, September 6, 2017 12:07 PM
To: Zhang, Zhiqiang
Subject: CCL:G: Gaussian SCRF error "No solvent atoms in DisRep"
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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-- Ar cieņu, Igors Mihailovs Organisko materiālu laboratorija LU CFI