Molcas Forum

Lukhmanul Hakeem k

Member

Registered: 2024-02-05

Posts: 13

Error in CASSCF calculation is invoked by the RASSCF command

Dear Sir,

I hope this email finds you well.
I have successfully completed the initial SCF calculation and visualized the MOLCAS_SCF.scf.molden file. Following that, I chose the desired active space and selected the correct starting orbitals for the CASSCF calculation. To select the active space, I edited the MOLCAS_SCF.ScfOrb file, representing my desired orbitals with '2', replacing 'i' (inactive) and 's' (secondary). I then copied the MOLCAS_SCF.ScfOrb into the same scratch directory where the SCF calculations were performed. Then I run the CASSCF calculation is invoked by the RASSCF command in the same dorectory and I got error like this

"

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

                                              &RASSCF

                                   only a single process is used
                       available to each process: 2.0 GB of memory, 1 thread?
                                             pid: 5171
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

###############################################################################
###############################################################################
###                                                                         ###
###                                                                         ###
###    Location: gxRdRun                                                    ###
###                                                                         ###
###                                                                         ###
###    RunFile does not exist                                               ###
###                                                                         ###
###                                                                         ###
###############################################################################
###############################################################################
[ process      0]: xquit (rc =    128): _INTERNAL_ERROR_

Program aborted. Backtrace:
#0  0x55ecfd0e910b in ???
#1  0x55ecfd027612 in ???
#2  0x55ecfd0d67a0 in ???
#3  0x55ecfd0d4d72 in ???
#4  0x55ecfd0d4a88 in ???
#5  0x55ecfd01e4cf in ???
#6  0x55ecfd01e372 in ???
#7  0x55ecfcfbd70c in ???
#8  0x55ecfcecc068 in ???
#9  0x55ecfceba2db in ???
#10  0x55ecfceba0aa in ???
#11  0x7f4b3807ed84 in ???
#12  0x55ecfceba0fc in ???
--- Stop Module: rasscf at Tue Jul  9 21:11:37 2024 /rc=_RC_INTERNAL_ERROR_ ---
*** files: xmldump
    saved to directory /home/mhgroup1/PKLu/ANO-R1
--- Module rasscf spent 1 second ---
Some internal inconsistency of the code was detected
    Timing: Wall=1.54 User=0.04 System=0.01

I here attach my input and .sh file

MOLCAS_CAS.in

>>>COPY FORCE MOLCAS_SCF.ScfOrb INPORB
&RASSCF
NActEl=14,0,0
Spin=1
LumOrb
TypeIndex
CIRoot=6,6,1

run.sh file

#!/bin/bash

export Project='MOLCAS'
cd $SLURM_SUBMIT_DIR
export MOLCAS=/home/mhgroup1/kumar/OpenMolcas23.06
export PATH=${PATH}:${MOLCAS}/bin
export MOLCAS_MEM=2000
export MOLCAS_MOLDEN=ON
export WorkDir=/home/mhgroup1/PKLu/scraano-r1
pymolcas ${1} &> ${1}.log

Please help me to solve this problem. Looking forward to your guidance.

Best regards,
LUKHMANUL HAKEEM K.