CCL:G: Solvent problem in Gaussian
- From: "Divya ." <divya||iitk.ac.in>
- Subject: CCL:G: Solvent problem in Gaussian
- Date: Thu, 1 Sep 2016 08:00:24 -0400
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 .. iitk.ac.in