Molcas Forum
Support and discussions for Molcas and OpenMolcas users and developers
You are not logged in.
- Topics: Active | Unanswered
Announcement
Please note: The forum's URL has changed. The new URL is: https://molcasforum.univie.ac.at. Please update your bookmarks!
You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2016-04-29 10:01:52
- ayush123
- Member
- Registered: 2016-04-16
- Posts: 4
Density difference using molden/gv
Hello All,
I wanted to calculate the density difference using GV.
I used this command " molcas gv -a 1.0 file1.grid file2.grid"
But the result I get is all positive density and there is no negative density at all. I checked this with other grids and its the same.
So I tried to use molden but I don't know how to use golden with grid files to produce density difference files.
It would be really great if you can help me.
Thank you
Offline
#2 2016-04-29 10:34:05
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,012
Re: Density difference using molden/gv
Have you tried with:
molcas gv -a -1.0 file1.grid file2.grid(-1.0 instead of 1.0)?
Offline
#3 2016-04-29 11:11:46
- valera
- Administrator
- Registered: 2015-11-03
- Posts: 124
Re: Density difference using molden/gv
ayush123,
yes, GV has a bit confusing syntax, and '-a x' means grid1 + x*grid2, so you get a sum of two densities.
Offline