CP_MCSCF_VERBOSITY

[Alexandre Voute]

Dear all,

I am looking for conical intersections using CP-MCSCF. I would like to get a more verbose output than the default, thus I have to set CP_MCSCF_VERBOSITY to 2 (it is 1 by default). However I do not know where this option should be specified. I have tried the following with Molpro 2020.2:

{casscf
start,2110.2
close,2,0
occ,13,3
wf,15,1,1
state,3
wf,15,2,1
state,1
CPMCSCF, CP_MCSCF_VERBOSITY=2, NACM, 2.1, 3.1, ACCU=1.0d-7, record=5100.2
CPMCSCF, CP_MCSCF_VERBOSITY=2, GRAD, state=2.1, ms=1, accu=1.0d-7, record=5121.2
CPMCSCF, CP_MCSCF_VERBOSITY=2, GRAD, state=3.1, ms=1, accu=1.0d-7, record=5131.2
canorb,2110.2
natorb,2111.2
}

The error i get is:

 INVALID OPTION ON CPMCSCF CARD: 2   

 GLOBAL ERROR fehler on processor   0

Does someone know how to set this (as well as the siblings CP_MCSCF_OLD, CP_MCSCF_MAXIT and CP_MCSCF_ALL_RHS) correctly? And are values even larger than 2 possible?

Best regards,

Alexandre

[Alexandre Voute]

Dear all,

It turns out the variable should be placed straight after the casscf command, like this:

{casscf, CP_MCSCF_VERBOSITY=2

start,2110.2
close,2,0
occ,13,3
wf,15,1,1
state,3
wf,15,2,1
state,1

CPMCSCF, NACM, 2.1, 3.1, ACCU=1.0d-7, record=5100.1
CPMCSCF, GRAD, state=2.1, ms=1, accu=1.0d-7, record=5121.1
CPMCSCF, GRAD, state=3.1, ms=1, accu=1.0d-7, record=5131.1
canorb,2110.2
natorb,2111.2
}

(correction to my original question: NACM and the GRADs must be saved into file 1 of each corresponding record)

Best,

Alexandre