Molcas Forum

ka3

Member

Registered: 2026-03-24

Posts: 8

FCIDUMP/ extracting integrals from rasscf

I've been trying to obtain two electron integrals from the RASSCF program, is there an easy way to get the FCIDUMP file? I've been trying to add the DMPOnly keyword to my existing calculation input that normally executes fine,

&GATEWAY
COORD = $CurrDir/../../../brthph_gs.xyz
GROUP = NOSYM
BASIS = ANO-RCC-VTZP
Douglas-Kroll
Verbose
RICD
BSShow

&SEWARD

>>COPY $CurrDir/../dz/valence-dz-s10.RunFile RUNFIL1
>>COPY $CurrDir/../dz/valence-dz-s10.RasOrb INPORB
>>COPY $Project.RunFile RUNFIL2

&EXPBAS

&RASSCF
File = $Project.ExpOrb
DMPOnly
nActEl
18 1 0
Spin
 1
Symmetry
 1
SUPSym
1
 3 31 32 33
CIRO
10 10 1

>>COPY $Project.RasOrb $CurrDir/$Project.RasOrb
>>COPY $Project.RunFile $CurrDir/$Project.RunFile
>>COPY $Project.JobIph $CurrDir/$Project.JobIph

which just gives me the following error in RASSCF

 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Location: rdVec_                                                     ###
 ###    File: INPORB                                                         ###
 ###                                                                         ###
 ###                                                                         ###
 ###    NBAS does not match                                                  ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################

any help in accessing the integral files would be great, thanks!

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,207

Re: FCIDUMP/ extracting integrals from rasscf

You probably need to do the RASSCF with the expanded basis (with CI only, if you wish), and then do another RASSCF with DMPOnly