CCL:G: Solvent problem in Gaussian



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>
 >
 >