December 23, 2024, 12:01:30 AM
Forum Rules: Read This Before Posting


Topic: Help with Gaussian software  (Read 2183 times)

0 Members and 1 Guest are viewing this topic.

Offline isaac3000

  • Very New Member
  • *
  • Posts: 1
  • Mole Snacks: +0/-0
Help with Gaussian software
« on: March 01, 2016, 05:49:30 AM »
Hello,
I hope I am in the right place top ask this question.
I am an undergraduate University student in a greek university and I use the Gaussian program for my subject. I want to study organic molecules to see if they can be used as photosynthesisers.

So I do calculations in vacuum, water and lipid environments. Sorry if I say something wrong or not understandable enough to you, it is a bit difficult in english..

My molecule is Pyrogallol and it's autooxidation products. The vacuum calculations are all done without problems. But for the other 2, well, not so good...

First, in water solvent, when I try to calculate the T1 state of the Purpurogallin_Quinone molecule, the link dies after some time, and I am not sure why. Since it is starting as supposed but after some hours it stops. Here is the input file:
%mem=1Gb
%nprocs=2
#p pbe1pbe/6-31G(d,p) Opt Freq SCRF(Solvent=Water,PCM) Int(Grid=Ultrafine)

Does this have to do with my laptop? Is it not powerful enough?

My second problem is with the lipid environment.
I am not even able to do the S0 state of Pyrogallol, the link never works and Gaussian crushes all the time.
I tried to find for the correct path in the input file, to see if I give a wrong order for the program to use, but I can't find anything. Here is the input file again:

%mem=1Gb
%nprocs=2
#p pbe1pbe/6-31G(d,p) Opt Freq SCRF(Dielectric=4.34) Int(Grid=Ultrafine)

If anyone knows about what it is I am doing wrong please inform me.

Thanks in advance!

Sponsored Links