Molcas Forum

chburger

Member

Registered: 2016-01-03

Posts: 6

MCPDFT floating point exception

Dear all,

I have problems running a MCPDFT calculation, since it crashes with a floating point exception.
Smaller examples run fine - this one has 40 atoms.

Best regards Peter

&GATEWAY
 coord=/scratchnv/molcas/new.xyz
 basis=DEF2-TZVP
 RICD
&SEWARD
grid input
grid=ultrafine
end of grid input
&SCF
&RASSCF
SPIN=1
SYMM=1
Inactive=    31  19  19  31
RAS2 =        2   0   0   0
&MCPDFT
KSDFT=tPBE

1579,5        Bot
++    Optimization specifications:
      ----------------------------

      RASSCF algorithm: LK RI/DF
      This is a MC-PDFT calculation with functional: TPBE
      Exchange scaling factor                0.100E+01
      Correlation scaling factor             0.100E+01
      Maximum number of macro iterations       200
      Maximum number of SX iterations          100
      Threshold for RASSCF energy            0.100E-07
      Threshold for max MO rotation          0.100E+00
      Threshold for max BLB element          0.100E-03
      Level shift parameter                  0.500E+00
      Make Quasi-Newton update
--

   File JOBOLD not found -- use JOBIPH.
      The MO-coefficients are taken from the file:
      JOBIPH
      Title:(No title given)
 Get_CMO: mCMO/=nCMO
 nCMO=                209702
 mCMO=                209960
--- Stop Module: mcpdft at Fri Feb 11 09:12:11 2022 /rc=_RC_FLOATING_EXCEPTION_ ---
--- Module mcpdft spent 50 seconds ---

.############################.
.# Floating point exception #.
.############################.

file new.xyz

40

Rh        0.00000000  -1.44013790  -1.85838010
H     2.16640290   1.78374920   2.65752850
C     1.21673560   1.75562540   2.12252960
C    -1.21022340   1.66334070   0.72954170
C     0.00000000   1.80526610   2.81401670
N     0.00000000   1.63417470   0.06870860
H     0.00000000   1.87956130   3.90142860
C     2.30120300   1.61268370  -0.18590850
N     1.96059910   1.57200960  -1.47615350
N     0.00000000   1.58134950  -3.76009710
N     0.00000000   1.71062920  -4.87793430
H    -2.74270060   1.54230100  -2.13105050
H    -3.34258470   1.63348720   0.13923590
Rh        0.00000000   1.44013790  -1.85838010
H       -2.16640290  -1.78374920   2.65752850
H        2.16640290  -1.78374920   2.65752850
H       -2.16640290   1.78374920   2.65752850
C       -1.21673560  -1.75562540   2.12252960
C        1.21673560  -1.75562540   2.12252960
C       -1.21673560   1.75562540   2.12252960
C        1.21022340  -1.66334070   0.72954170
C       -1.21022340  -1.66334070   0.72954170
C        1.21022340   1.66334070   0.72954170
C        0.00000000  -1.80526610   2.81401670
N        0.00000000  -1.63417470   0.06870860
H        0.00000000  -1.87956130   3.90142860
C       -2.30120300  -1.61268370  -0.18590850
C        2.30120300  -1.61268370  -0.18590850
C       -2.30120300   1.61268370  -0.18590850
N       -1.96059910  -1.57200960  -1.47615350
N        1.96059910  -1.57200960  -1.47615350
N       -1.96059910   1.57200960  -1.47615350
N        0.00000000  -1.58134950  -3.76009710
N        0.00000000  -1.71062920  -4.87793430
H        2.74270060  -1.54230100  -2.13105050
H       -2.74270060  -1.54230100  -2.13105050
H        2.74270060   1.54230100  -2.13105050
H        3.34258470  -1.63348720   0.13923590
H       -3.34258470  -1.63348720   0.13923590
H        3.34258470   1.63348720   0.13923590