CCL:G: Solvent problem in Gaussian
- From: Igors Mihailovs <igors.mihailovs0]~[gmail.com>
- Subject: CCL:G: Solvent problem in Gaussian
- Date: Thu, 1 Sep 2016 18:57:03 +0300
Dear Divya,
Is there really need to use Onsager solvation model nowadays? SCRF=CPCM can
provide you quite reliable results for almost no additional computational
cost, as, for example, we shown in this article
<http://dx.doi.org/10.1039/C6RA16456K>.
With best regards,
Igors Mihailovs
engineer/PhD Student
ISSP, University of Latvia
2016-09-01 15:00 GMT+03:00 Divya . divya(-)iitk.ac.in <
owner-chemistry..ccl.net>:
>
> Sent to CCL by: "Divya ." [divya=iitk.ac.in]
> I am running a Dipole solvent calculation in Gaussian as follows:
>
> #p 6-31g(d,p) b97d SCRF(Dipole,A0=5.5,eps=78.39)
>
> My molecule is almost linear and approximately 11 Angstroms long. In
> that case, what is the optimum value of A0 that I should use ? Moreover,
> is there a default value of A0, where Gaussian itself decides the
> appropriate value for A0 based on the molecule ? If yes, how do I set A0
> to the default value ?
>
> when I run a calculation without specifying A0:
>
> #p 6-31g(d,p) b97d SCRF(Dipole,eps=78.39)
>
> I get the error:
>
> WANTED A FLOATING POINT NUMBER AS INPUT.
> FOUND AN INTEGER AS INPUT.
> 1 2 1.0 3 1.0 4 1.0 9 1.0
>
>
> I am fairly new to Gaussian usage and thus some of my questions may be
> too basic but any assistance will be very helpful
>
> divya
> divya|iitk.ac.in>
>
>