Molcas Forum

MHHsieh

Member

Registered: 2018-02-26

Posts: 10

"Select" keyword in GRID_IT program

Hi all,
After RASSCF calculation, I am going to generate the .lus file using GRID_IT program.
I don't want to use the "ALL" keyword due to its large output file (around 5GB in my case).
Instead, I use "Select" Keyword.

&GRID_IT
FILEORB = $Project.RasOrb
select = 1:50-300

However, it went wrong.
The output file says:

Too many Grids requested

I want to know what is the limit number of orbitals of "select" keyword?
I can sucessfully generate the .lus file if I select 40 orbitals.

Or is there any way to calculate grids of many orbitals in a single .lus file?

Thanks.

Best,
MH.

Last edited by MHHsieh (2019-05-21 16:33:13)

valera

Administrator

Registered: 2015-11-03

Posts: 129

Re: "Select" keyword in GRID_IT program

making grid files with enormous amount of orbitals is not a good idea.
The files are too big. And not all programs which display lus files can handle so long lists..
Increase MAXGRID (set by default to 100) in grid.fh and recompile