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#1 2016-04-29 10:01:52

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


#2 2016-04-29 10:34:05

From: Uppsala
Registered: 2015-11-03
Posts: 558

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)?


#3 2016-04-29 11:11:46

Registered: 2015-11-03
Posts: 98

Re: Density difference using molden/gv

yes, GV has a bit confusing syntax, and '-a x' means grid1 + x*grid2, so you get a sum of two densities.

The main reason of my preference with respect to operating systems: cp is two characters, but copy is four.


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