November 22, 2024, 11:37:06 AM
Forum Rules: Read This Before Posting


Topic: Gaussian Coding Help  (Read 1983 times)

0 Members and 1 Guest are viewing this topic.

Offline Soren37

  • Very New Member
  • *
  • Posts: 1
  • Mole Snacks: +0/-0
Gaussian Coding Help
« on: October 16, 2014, 02:53:58 PM »
Hello everyone!

I am currently trying to do some simple modelling with Gaussian03, with the end result being an orbital representation of the HOMO and LUMO of a protein.  However, I'm unable to currently get a form check file to show the orbitals in Gaussview.  I know I'm coding the Route section correctly, but the % section was given me problems.  The one I used to have was this.

%NoSave
%0011-15wZnb3lyp.chk
%mem=1GB
%nproc=1
$fchk0011-15wZnb3lyp.chk 0011-15wZnb3lyp.fch

It's a Windows computer, and I can find other form check files, but I can't find the code that was used to produce them.  I tried one job that's still running (~3 hour run time) that's as follows.

%0031-15wZnb3lyp.fch
%mem=1GB
%nproc=1

The produced file names are the same as the input files as well.  Any help is greatly appreciated! 

Sponsored Links