VMD-L Mailing List

From: Prof. Eddie (eackad_at_siue.edu)
Date: Mon Aug 17 2015 - 14:52:20 CDT

Hello,
I'm trying to import the charges calculated via the Hessian (from paratools
Qm gui). I keep getting the error:
invalid bareword "Sum"
in expression "Sum-1";
should be "$Sum" or "{Sum}" or "Sum(...)" or ...
invalid bareword "Sum"
in expression "Sum-1";
should be "$Sum" or "{Sum}" or "Sum(...)" or ...
    (parsing expression "Sum-1")
    invoked from within
"expr [lindex $line 0]-1"
    (procedure "read_gaussian_espcharges" line 30)
    invoked from within
"read_gaussian_espcharges $fid"
    (procedure "read_gaussian_log" line 360)
    invoked from within
"read_gaussian_log $file $molid"
    (procedure "load_gaussian_log" line 17)
    invoked from within
"load_gaussian_log $file"
    (procedure "::QMtool::load_file" line 10)
    invoked from within
"::QMtool::load_file $file [string range [file extension $file] 1 end]"
    (procedure "load_molecule" line 14)
    invoked from within
"load_molecule SIP $file"
    (procedure "::Paratool::opendialog" line 131)
    invoked from within
"::Paratool::opendialog loadsip "[file rootname
${::Paratool::molnamebase}]_sp""
    invoked from within
".paratool.#paratool#menu.#paratool#menu#hessian invoke active"
    ("uplevel" body line 1)
    invoked from within
"uplevel #0 [list $w invoke active]"
    (procedure "tk::MenuInvoke" line 50)
    invoked from within
"tk::MenuInvoke .paratool.#paratool#menu.#paratool#menu#hessian 1"
    (command bound to event)

I know my convergence is not great since gaussian (09) gives:
        Item Value Threshold Converged?
 Maximum Force 0.000032 0.000450 YES
 RMS Force 0.000004 0.000300 YES
 Maximum Displacement 0.005351 0.001800 NO
 RMS Displacement 0.001625 0.001200 NO
 Predicted change in Energy=-3.071138D-08

but I'm trying to make it better. In the meantime I would at least like to
know how to fix the problem paratool is having parsing the file. I am using
vmd 1.9.2 with gaussian09. Any ideas?
Thanks
Eddie 

-- 
_________________________________________________________
Edward Ackad, Ph.D <http://www.siue.edu/%7Eeackad>
Assistant Professor of Physics
Computational Nanophotonics
Southern Illinois University Edwardsville
(618) 650-2390