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#1 2021-05-12 18:32:31
- stanistr
- Member
- Registered: 2021-05-12
- Posts: 3
Asking for more Roots than mxroot=600?
Hi everyone,
I was wondering if there is an easy way to ask for more than 600 roots in a RASSCF calculation?
I tried asking for 1000 state-average "CIROOT 1000 1000 1" but received the error:
Error: number of roots exceeds maximum
NROOTS = 1000
MXROOT = 600
--- Stop Module: rasscf at Sat May 8 12:27:40 2021 /rc=-6 ---
.########################.
.# Non-zero return code #.
.########################.Is there an easy way to change this MXROOT setting or do I need to alter the source code and re-make/compile (I'm trying to avoid this if possible)?
Any help or advice would be really appreciated.
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#2 2021-05-13 07:54:56
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,011
Re: Asking for more Roots than mxroot=600?
I'm afraid you'd have to recompile.
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#3 2021-05-13 13:05:11
- stanistr
- Member
- Registered: 2021-05-12
- Posts: 3
Re: Asking for more Roots than mxroot=600?
Hi Ignacio,
Thank you for your reply. I recompiled like you said.
For anyone else who wants to alter the maximum roots that can be calculated, I changed the 'mxroot' parameter in the 'Molcas.fh' file in '/OpenMolcas/src/Include' DIR after I downloaded the newest version of OpenMolcas and then installed as normal. This seems to be working so far.
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