From owner-chemistry %-% at %-% ccl.net Wed Sep 6 17:49:00 2017 From: "Zhiqiang Zhang zqzhang2101-$-gmail.com" To: CCL Subject: CCL:G: Gaussian SCRF error "No solvent atoms in DisRep" Message-Id: <-52974-170906164539-16174-uMiKdLrfvHsri3Zq8xG7TQ---server.ccl.net> X-Original-From: Zhiqiang Zhang Content-Type: multipart/alternative; boundary="_5E5868C6-B423-46B7-8DD1-08A63F058AB3_" Date: Wed, 6 Sep 2017 16:45:32 -0400 MIME-Version: 1.0 Sent to CCL by: Zhiqiang Zhang [zqzhang2101]~[gmail.com] --_5E5868C6-B423-46B7-8DD1-08A63F058AB3_ Content-Transfer-Encoding: base64 Content-Type: text/plain; charset="utf-8" SGkgSWdvcnMsDQoNClRoYW5rIHlvdSBmb3Igc2hhcmluZyB0aGlzIGNvbW1lbnQuIEluIG15IHVu ZGVyc3RhbmRpbmcsIHRoZSBjb21tZW50IGZyb20gR2F1c3NpYW4sIEluYy4gc3RhZmYgbWVhbnMg bm90IGFsbCB0aGUgc29sdmVudHMgYXZhaWxhYmxlIGluIHRoZWlyIGRhdGFiYXNlIChsaWtlIG4s bi1EaU1ldGh5bEZvcm1hbWlkZSBpbiB5b3VyIGNhc2UpIGFyZSBkZWZpbmVkIGZvciDigJxEaXMg UmVwIENhduKAnSBjYWxjdWxhdGlvbi4gVGhpcyBpcyBpbmZvcm1hdGlvbiBpcyBub3QgdmVyeSBj 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Hi Igors,

 

Thank you for sharing this comment.= In my understanding, the comment from Gaussian, Inc. staff means not all t= he solvents available in their database (like n,n-DiMethylFormamide in your= case) are defined for =E2=80=9CDis Rep Cav=E2=80=9D calculation. This is i= nformation 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 resul= ts.

 

Best,=

Zhiqiang =C2=A0Zhang

=  

From: Igors Mihailovs igorsm^^^cfi.lu.lv
Sent: Wednes= day, 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 prob= lem is that you have "Dis Rep Cav", which are non-electrostatic t= erms included in the G03 PCM models for the final energy. However, only lim= ited number of solvents are defined (as in G03) and limited number of eleme= nts are available. For example, n,n-DiMethylFormamide is not available in G= 03.

Plea= se remove "Dis Rep Cav" and it should be fine.

Lufeng Zou, Ph.D.
Technical Support
Gau=
ssian, 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&= quot;, so now I did p-nitroaniline in DCM solution with <= span style=3D'font-size:10.0pt'>SCRF=3D(CPCM,SMD,Solvent=3D=E2=80=A6), as well as with= SCRF=3D(IEFPCM,SMD,Solvent=3D= =E2=80=A6),= with the following results:
1. Both route sections did not bring about = any errors
2. IEFPCM calculation actually lasted almost a minute less th= an 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 w= hy 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,<= /span>
Igors Mihailo= vs
ISSP UL

On 03/09/17 19= :16, Igors Mihailovs igorsm|*|cfi.lu.lv wrote:

Dear all,


I have encountered the same pr= oblem when trying to use DMFA with SCRF=3DRead (in my case, also Dis Rep, along with Cav and Surface=3DSAS). Also Gaussian 09, rev. D.01. It se= ems to me that N,N-DMFA is not completely defined in this version? I postpo= ned writing to Gaussian, Inc., but I will do it now as other people = have the same issue, if nobody reports here today.

Using the follow= ing non-standard input for PCM:
 Surface=3DSAS Dis Rep Cav NonEq=3D= Write RSolv=3D2.647
 --- end of non-standard input.
 ------= ------------------------------------------------------------------------ Polarizable Continuum Model (PCM)
 =3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
 Model          =       : C-PCM.
 Atomic radii  &n= bsp;      : UFF (Universal Force Field).
 = Polarization charges : Total charges.
 Charge compensation  : = None.
 Solution method      : On-the-fly s= election.
 Cavity type       &nb= sp;  : SAS (Solvent Accessible Surface) (Alpha=3D1.000).
 Cavi= ty algorithm     : GePol (No added spheres)
 &n= bsp;            = ;          Default sphere list= used, NSphG=3D   52.
      &nbs= p;            &= nbsp;    Lebedev-Laikov grids with approx.  5.0 points = / Ang**2.
          &n= bsp;            = ; Smoothing algorithm: Karplus/York (Gamma=3D1.0000).
   =             &nb= sp;        Polarization charges: spheric= al gaussians, with
         = ;            &n= bsp;            = ;            point-s= pecific exponents (IZeta=3D 3).
      &nbs= p;            &= nbsp;    Self-potential: point-specific (ISelfS=3D 7).
&n= bsp;            = ;           Self-field&nb= sp;   : sphere-specific E.n sum rule (ISelfD=3D 2).
 Solv= ent            =   : n,n-DiMethylFormamide, Eps=3D  37.219000 Eps(inf)=3D &nb= sp; 2.046330
          = ;            &n= bsp; RSolv=3D   2.647000 Ang.
 --------------------------= ----------------------------------------------------
 Warning! Inco= nsistent VMol and RSolv for this solvent, using VMol=3D   77.69 A= ng**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=3D&nb= sp;   610 Int=3D      0 D2E=3D &nbs= p;    0 Chk=3D     25 Scr=3D  =     1

If there is no manual definition of RSolv, the following is printed:
With best regards,
Igors Mihailovs
ISSP UL

On 03/09/17 01:37, Zhiqiang Zhang zhangzq/./udel.edu wrote:<= /o:p>

<= pre>Sent to CCL by: "Zhiqiang=C2=A0 Zhang" [zhangzq{=3D}udel.edu]= 
Hi all,
I am doing calculation with solvent and get th=
e error "No solvent atoms in DisRep" at the end. I am trying 
to include the dispersion and repulsion correction in my calculation=
=2E
My input file:
 
# opt() =
freq m062x/6-311G(2df,p) SCRF(CPCM, solvent=3DAceticAcid, read)
<=
o:p> 
Title Card Required
 <=
/pre>
0 1
 O=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=
=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.00000000=C2=A0=C2=
=A0=C2=A0 0.00000000=C2=A0=C2=A0=C2=A0 0.11813800
 H=C2=A0=C2=A0=
=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
=A0=C2=A0=C2=A0 0.00000000=C2=A0=C2=A0=C2=A0 0.75681000=C2=A0=C2=A0 -0.4725=
5200
 H=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.00000000=C2=A0=C2=A0 -0.756=
81000=C2=A0=C2=A0 -0.47255200
 
dis
rep
cav
 
/*End of my =
input file*/
The last two lines of the log files:
No so=
lvent atoms in DisRep.
 Error termination via Lnk1e in /opt/share=
d/gaussian/g09d01/g09/l301.exe at Sat Sep=C2=A0 2 17:24:24 2017.
=
 
Does anybody know how to resolve this issue?
 
 








	

		
			
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