From owner-chemistry@ccl.net Sun Sep 3 14:32:01 2017 From: "Igors Mihailovs igorsm|*|cfi.lu.lv" To: CCL Subject: CCL:G: Gaussian SCRF error "No solvent atoms in DisRep" Message-Id: <-52964-170903121421-7802-JYUq668hFETnr4ZAZGz8bQ++server.ccl.net> X-Original-From: Igors Mihailovs Content-Language: en-US Content-Type: multipart/alternative; boundary="------------3B734CADB617AF563C4B0D34" Date: Sun, 3 Sep 2017 19:16:39 +0300 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igorsm]![cfi.lu.lv] This is a multi-part message in MIME format. --------------3B734CADB617AF563C4B0D34 Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 7bit 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 definitionof 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? > --------------3B734CADB617AF563C4B0D34 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 8bit 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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