Molcas Forum

Liuzx

Member

Registered: 2019-02-27

Posts: 3

[SOLVED] ERROR: iShell.gt.MxShll

Hi everyone,

I do a calculation with OpenMolcas but I meet one problem. My error is this:

 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    ERROR: iShell.gt.MxShll                                              ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
  Change MxShll in info.fh and recompile the code!
--- Stop Module: gateway at Mon Aug  9 22:50:16 2021 /rc=_RC_INTERNAL_ERROR_ ---
*** files: PThBThP.RICDLib xmldump
    saved to directory 
--- Module gateway spent 4 seconds ---

.########################################################.
.# Some internal inconsistency of the code was detected #.
.########################################################.

My input is simple:

&GATEWAY
coord=Pthp3.xyz
basis=TZVP
group=C1

&SEWARD
cholesky

When I use a small basis set, such as sto-3g, it has no problem.   I don't know the reason.

Last edited by Liuzx (2021-08-12 13:54:55)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,202

Re: [SOLVED] ERROR: iShell.gt.MxShll

As the error says, probably the number of basis "shells" is larger than the compiled maximum. If you don't find src/Include/info.fh, try changing it in src/Include/Molcas.fh.

Liuzx

Member

Registered: 2019-02-27

Posts: 3

Re: [SOLVED] ERROR: iShell.gt.MxShll

Thank you very much for your help. I have changed the number of basis "shells" in src/Include/Molcas.fh. and recompiled the code. Then it's OK.