Molcas Forum

moev96

Member

Registered: 2020-11-02

Posts: 13

Calculate difference between Luscus files

Dear all,

I am trying to calculate differences between two luscus files.

In the description of the grid_it module there is a simple example which exactly does what I am aiming for. Obviously there are some spelling mistakes in the example. However if I run a calculation it is not working. My input is the following:

&GATEWAY
coord=$CurrDir/Benzene.xyz
Basis=STO-3G
&SEWARD
&SCF
&GRID_IT
ALL
NAME=STO

&GATEWAY
coord=$CurrDir/Benzene.xyz
Basis=ANO-S-VDZP
&SEWARD
&SCF
&GRID_IT
ALL
NAME=ANO

&GRID_IT
LUS1=$CurrDir/$Project.STO.lus
LUS2=$CurrDir/$Project.ANO.lus
MINUS
NAME=Difference

I always get the following error in the third Grid_it module:

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

                                              &GRID_IT

                       only a single process is used, running in SERIAL mode
                       available to each process: 8.0 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

--- Stop Module:  grid_it at Tue Nov  2 13:05:20 2021 /rc=-1 (Unknown) ---
 Aborting..

It would be great if anyone has a simple solution for this problem. I tried different things on the molecule I was interested in. Affter that switched to Benzene in order to have a simple example but this also was not working.

I am using Molcas version 8.4, patch level 05/07 2019

valera

Administrator

Registered: 2015-11-03

Posts: 131

Re: Calculate difference between Luscus files

this option was implemented in grid_it as a quick hack, at the moment then the corresponding functionality in luscus was broken.
Current version of luscus (or gv) can compute the difference between two lus files. In luscus - a menu under calculations, in gv: gv -a -1.0 first.lus second.lus
But if you indeed, need this functionality in grid_it - I can have a look..

PS. to get a quicker reply to molcas related issues, please, use molcas@molcas.org

moev96

Member

Registered: 2020-11-02

Posts: 13

Re: Calculate difference between Luscus files

Thanks for the answer.
I just exported them as cube files und substracted them myself, so I do not need it in grid_it.