Molcas Forum

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

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,204

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)?

valera

Administrator

Registered: 2015-11-03

Posts: 131

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.