Molcas Forum

Sarah

Member

Registered: 2016-08-01

Posts: 40

[SOLVED] Pegamoid for charge-density

Dear Molcas team,

Using Molcas I was able to produce say two ".lus" files for the ground and first excited states of a molecule with:

 ....
Basis=ANO-L-VTZP
 group=C1
&SEWARD
&SCF
&RASSCF
 .....
&GRID_IT
  FILEORB = $Project.RasOrb.1
  NAME = 1; All
&GRID_IT
  FILEORB = $Project.RasOrb.2
  NAME = 2; All

There using LUSCUS I was able to look at the charge density difference between the two states of the molecule, and of course charge density for each state.

I would like to the the same thing with OpenMolcas where I have to use Pegamoid because OpenMolcas did not produce "lus" files for each state (it can not right?)

The question: How can I produce the charge density difference with Pegamoid? So far all I could do was to open molden.1 and molden.2 separately and look at different orbitals.

Thank you and best wishes,
Sarah

Sarah

Member

Registered: 2016-08-01

Posts: 40

Re: [SOLVED] Pegamoid for charge-density

I just found a very useful source (below) the Molcas team have published that explains how to calculate the density difference using Pegamoid. One just need to open .h5 file.

doi.org/10.26434/chemrxiv.8234021.v1

Just writing here as might be useful for others,

Last edited by Sarah (2020-09-10 16:51:49)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,079

Re: [SOLVED] Pegamoid for charge-density

I would like to the the same thing with OpenMolcas where I have to use Pegamoid because OpenMolcas did not produce "lus" files for each state (it can not right?)

OpenMolcas can produce .lus files, but you need the external (free) grid_it code:

• Get the source with "git submodule update --init External/grid_it"

• Enable the code with cmake: "cmake -D GRID_IT=ON ..."