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#1 2015-12-30 16:16:34

abid
Member
Registered: 2015-11-12
Posts: 35

How to plot density of molecule

I want to plot the density of the molecule, using molden for example. How can I do this in molcas?
Can any one suggest how to take difference of two densities?
Please suggest some way..... Actually I want the density of molecule and than want the density of dipole applied molecule?

Thanks in advance

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#2 2015-12-30 17:39:22

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 537

Re: How to plot density of molecule

With GRID_IT, you can create a .grid file with the density (you'd probably want to use the keyword TOTAL). Then you can use GV to subtract densities, but GV is discontinued and unsupported. Maybe Luscus can do it too, but I'm not sure.

Otherwise, you can create the density files with molden. Open the .rasscf.molden (or .scf.molden or whatever) with molden, click on "Dens. Mode", then "Density", "Space" (write any value, it doesn't matter, but this step is important) and "Rd/Wr cube". The "cube" files can be plotted with molden or other programs (VMD, for instance), and if you have access to Gaussian you can manipulate them (e.g. subtract them) with "cubman". If don't have Gaussian, there are probably other tools that can do it, or you can write your own, because they are simple text files with a very simple format: http://paulbourke.net/dataformats/cube/

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