From: Dhiraj Srivastava (dhirajks_at_gmail.com)
Date: Mon Aug 28 2006 - 17:53:11 CDT
Hi all
when i am trying to load the Gaussian log file from my quantum
mechanical single point calculation, I am getting following error.
*invalid command name "ldiff"
invalid command name "ldiff"
while executing
"ldiff $vis $atom(1)"
(procedure "::Paratool::Energy::make_distortion" line 39)
invoked from within
"::Paratool::Energy::make_distortion $molidbase $type [array get pos]
[array get atom] -dx $dx"
(procedure
"::Paratool::Hessian::compute_force_constants_from_inthessian" line 67)
invoked from within
"::Paratool::Hessian::compute_force_constants_from_inthessian"
("SIP" arm line 32)
invoked from within
"switch $type {
OPT {
variable molidopt $newmolid
variable molnameopt [molinfo $newmolid get name]
if {[llength [::QMtool::get_scfenerg..."
(procedure "load_molecule" line 72)
invoked from within
"load_molecule SIP $file"
(procedure "::Paratool::opendialog" line 131)
invoked from within
"::Paratool::opendialog loadsip "[file rootname
${::Paratool::molnamebase}]_sp""
(menu invoke)*
**
is there any problem in my log file. i have tried it several time but
getting same error message. also does any one has paratool user guide which
can tell how to use paratool. the one on the paratool website is not
complete.
thanks
-- Dhiraj Kumar Srivastava Department of Chemistry University of Missouri-Columbia MO, 65211 Ph. no. 001-573-639-0153
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