Let me start by repeating the original question: is there a way to get
a numerical value of the dipole moment calculated by Jmol based on the
partial charges in the file?
Now back to spartan files (see below). If the spartan file is generated
by "double calculations" the charge information in the file is not
readable by Jmol.
By double calculations I mean (1). a full-optimization using one method
(density functional for example) that is saved under a different file
name on which file (2) a point ("energy") calculation is performed with
another method (HF for example). If the geometry from the first
calculation is saved as xyz (for example) and then the point
calculations are carried on that geometry, the partial charge
information can be read by Jmol.
PM
On 9/10/2014 2:03 PM, Pshemak Maslak wrote:
The puzzle is partially solved. It looks like the problem with
dipoles originates in (some) spartan files that were saved as mol2
files with partial charge information included. I am still trying to
figure out what the problem is with these spartan files (they
definitely have charge information, but also do not display dipoles in
Jmol).
I would still appreciate help with getting the numerical values of
dipole moments out of Jmol.
What is the command to "print" (view) the numerical value of the
dipole moment calculated by Jmol?
Thanks,
PM
On 9/9/2014 11:55 AM, Pshemak Maslak wrote:
I have run into an issue with displaying molecular dipoles (and
finding their values).
mol2 file (with Mulliken partial charges) will not display (or
calculate) the molecular dipole.
/dipole molecular/ or /dipole calculate molecular/ do nothing (no
error, no display of any kind)
The MEP is generated as expected so I assume that partial charges are
read.
Is the mol2 (Sybyl) file a "wrong" format for displaying dipoles?
PM
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