For some reasons, attaching files does not work for me here, so I will cut out inputs for SCF run:
inp.inp:
"**DIRAC
.TITLE
NUHFI molecule, SCF try, DZ basis, 81 electronic pairs total, 13 valence pairs (including two pi)
.WAVE FUNCTION
.ANALYZE
**INTEGRALS
#*TWOINT
#.SCREEN
#-1.0D-14
*READIN
#.UNCONTRACT
**HAMILTONIAN
#.DOSSSS
**WAVE FUNCTION
.SCF
.RESOLVE
.KR CI
#.MP2 NO
*SCF
.ERGCNV
5.D-11
.MAXITR
800
.LSHIFT
0.8
.2NDOPT
*RESOLVE
*KRMCSCF
.INACTIVE
75
.GAS SHELLS
1
12 12 / 12
.CI PROGRAM
LUCIAREL
.MAX MACRO
200
*KRCICALC
.CI PROGRAM
GASCIP
#.FCIDUMP
.CIROOTS
1 4
.MAX CI
1000
.INACTIVE
75
.GAS SHELLS
1
12 12 / 12
.MXCIVE
20
#.OMEGAQ
.ANALYZ
#*MP2 NO
#.ACTIVE
#6..150
#.MULPOP
#active
**MOLECULE
**GENERAL
.ACMOUT
.PCMOUT
**ANALYZE
.PRIVEC
.MULPOP
#.PROJECTION
*PRIVEC
.VECPRI
all
.PRICMP
1 1
*MULPOP
.VECPOP
all
#*PROJECTION
#.VECPRJ
#all
##.VECREF
##2
##AFTHXX
##1
##all
##AFCOXX
##2
##all
##.OWNBAS
#.ATOMS
#AFTHCX
#all
#AFCXXX
#all
#AFOXXX
#all
##.PROTHR
##-1.0D-4
#.POLREF
*END OF INPUT
"
mol.mol:
"DIRAC
NUHFI, C1 geometry (the second zero), ca. equilibrium geometry
there are 5 kinds of atoms (N,U,H,F,I), 0 total charge (the first zero), Angstroem, "A" should be on the exact 20th position
C 5 0 0 A
7. 1
N 0.5255468 0.2608732 2.0653705
LARGE BASIS cc-pVDZ
92. 1
U -0.0303969 -0.0391832 0.4766824
LARGE BASIS dyall.v2z
1. 1
H 1.5796088 -0.1407848 -0.6453847
LARGE BASIS cc-pVDZ
9. 1
F -0.9339928 -1.1591900 -0.9135786
LARGE BASIS cc-pVDZ
53. 1
I -0.7699855 2.4435462 -0.8140155
LARGE BASIS dyall.v2z
FINISH
"
directive (Dirac 17):
pam-dirac --scratch=$SCRATCHDIR/Dscr --noarch --gb=47 --ag=48 --inp=inp.inp --mol=mol.mol --outcmo --get="DFCOEF DFPCMO DFACMO"
and separate CI(4,4) run done after it (starting from the converged DHF orbitals):
inp.inp:
"**DIRAC
.TITLE
NUHFI molecule, SCF try, DZ basis, 81 electronic pairs total, 13 valence pairs (including two pi)
.WAVE FUNCTION
.ANALYZE
**INTEGRALS
#*TWOINT
#.SCREEN
#-1.0D-14
*READIN
#.UNCONTRACT
**HAMILTONIAN
#.DOSSSS
**WAVE FUNCTION
#.SCF
#.RESOLVE
.KR CI
#*SCF
#.ERGCNV
# 5.D-11
#.MAXITR
# 800
#.LSHIFT
# 0.8
#.2NDOPT
#*RESOLVE
*KRCICALC
.CI PROGRAM
GASCIP
#.FCIDUMP
.CIROOTS
1 4
.MAX CI
1000
.INACTIVE
79
.GAS SHELLS
1
4 4 / 4
.MXCIVE
20
#.OMEGAQ
.ANALYZ
#*MP2 NO
#.ACTIVE
#6..150
#.MULPOP
#active
**MOLECULE
**GENERAL
.ACMOUT
.PCMOUT
**ANALYZE
.PRIVEC
.MULPOP
#.PROJECTION
*PRIVEC
.VECPRI
all
.PRICMP
1 1
*MULPOP
.VECPOP
all
#*PROJECTION
#.VECPRJ
#all
##.VECREF
##2
##AFTHXX
##1
##all
##AFCOXX
##2
##all
##.OWNBAS
#.ATOMS
#AFTHCX
#all
#AFCXXX
#all
#AFOXXX
#all
##.PROTHR
##-1.0D-4
#.POLREF
*END OF INPUT
"
mol.mol:
the same
directive:
pam-dirac --scratch=$SCRATCHDIR/Dscr --noarch --gb=47 --ag=48 --inp=inp.inp --put="DFCOEF DFPCMO DFACMO" --incmo --mol=mol.mol --outcmo --get="DFCOEF DFPCMO DFACMO"