Molcas Forum

juno

Member

Registered: 2019-03-13

Posts: 11

[SOLVED] Not able to visualize orbitals in .lus file

Dear All,

I have run a calculation to generate orbitals of water molecule on MOLCAS (which is installed on HPC cluster with intel compiler.)
I want locally visualize the orbitals generated, with the help of LUSCUS. But the file is not opening on it.
While opening, LUSCUS is not giving any error. Also I have checked opening the example files provided in the DOC directory of LUSCUS, they are opening fine. So, there doesn't seem to be an issue in the installation of the software.
I need to perform CASSCF calculations, so I need to visualize the orbitals and select space for that which can be done with LUSCUS only.

1.Do we need any other file other than .lus in the same folder to open it ?
2.Could it be a compiler issue i.e. MOLCAS is installed with icc compiler on HPC, while gcc is used to install the LUSCUS software locally ?
3. It would of great help, if someone could me with .lus file of orbitals of their example calculation so that I can know if there is problem with the .lus file that is generated with my calculation ?  (DOC directory does not contain any orbital density file therefore I can not know from there)

Following is the input file of my calculation:

&GATEWAY
  coord=Water.xyz
  basis=DEF2-TZVP
  group=C1
&SEWARD
&SCF
  KSDFT=B3LYP
&GRID_IT
  ASCII
  ALL

Thank You.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: [SOLVED] Not able to visualize orbitals in .lus file

I need to perform CASSCF calculations, so I need to visualize the orbitals and select space for that which can be done with LUSCUS only.

That is not true. You can do practically the same with gv (https://www.molcas.org/GV/) or Pegamoid (https://gitlab.com/Jellby/Pegamoid). Besides, you can visualize orbitals with Molden or any other program that supports Molden files, and select your active orbitals "manually" with the ALTER keyword or modifying the INDEX section of the orbitals file (GssOrb, ScfOrb...).

juno

Member

Registered: 2019-03-13

Posts: 11

Re: [SOLVED] Not able to visualize orbitals in .lus file

Thank you so much. This helps a lot.     

juno

Member

Registered: 2019-03-13

Posts: 11

Re: [SOLVED] Not able to visualize orbitals in .lus file

As suggested, I used Pegamoid software to visualize and select my active space using *.molden file.
But for saving, I am getting only two formats i.e. cube and png .
I want to save it in INPORB so that it can used used as input in RASSCF module.
How can this be done ?

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: [SOLVED] Not able to visualize orbitals in .lus file

You can save InpOrb files if you open a file format with the required information (HDF5, HDF5+InpOrb, Luscus, Grid)

juno

Member

Registered: 2019-03-13

Posts: 11

Re: [SOLVED] Not able to visualize orbitals in .lus file

I tried it, it is working.

Thank You