FCI bug?
Garnet Kin-Lic Chan
garnet at bastille.cchem.berkeley.edu
Wed Nov 21 01:16:30 GMT 2001
I have been trying to run the Bauschlicher-Taylor H2O DZP FCI calculation.
The program crashes with the error
0Hamiltonian diagonaliser entered at time 0.68
wrabsf: Error in writing to file T1400020327.TMP (unit 14), 28232704 words
at word offset 1024
ERROR EXIT
Any ideas? Help is greatly appreciated,
Garnet Chan
My input is
memory,150,m
geomtyp=xyz
geometry={ang,
3
h2o
O 0 0 0
H 0.790689766 0 0.612217330
H -0.790689766 0 0.612217330}
basis={
s,H ,0.192384000E+02,0.289872000E+01,0.653472000E+00,0.177552000E+00
c,1.3, 0.328280000E-01, 0.231204000E+00, 0.817226000E+00
c,4.4, 0.100000000E+01
p,H ,0.080000000E+01
c,1.1, 0.100000000E+01
!
! OXYGEN (9s,5p) -> [4s,2p]
! OXYGEN (1d)
s,O
,0.781700000E+04,0.117600000E+04,0.273200000E+03,0.811700000E+02,0.271800000E+02,0.341400000E+01,0.953200000E+01,0.939800000E+00,0.284600000E+00
c,1.6, 0.203100000E-02, 0.154360000E-01, 0.737110000E-01,
0.247606000E+00, 0.611832000E+00, 0.241205000E+00
c,7.7, 0.100000000E+01
c,8.8, 0.100000000E+01
c,9.9, 0.100000000E+01
p,O
,0.351800000E+02,0.790400000E+01,0.230500000E+01,0.717100000E+00,0.213700000E+00
c,1.4, 0.195800000E-01, 0.124200000E+00, 0.394714000E+00, 0.627375000E+00
c,5.5, 0.100000000E+01
d,O ,1.200000000E+00
c,1.1, 0.100000000E+01}
hf
fci
wf,10,1;core,1;
---;
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