Posted by Nadia Ben Amor on April 03, 2000 at 18:48:55:
I have a problem with the CleanUp keyword of the RASSCF
module. The molecule is C4v, and the calculation is
done in C2v, with the SupSym option. Here is a part of
my input :
CLEANUP
1
30 7 11 14 18 22 24 27 28 31 39
40 43 44 47 50 55 57 59 62 67
71 72 73 75 82 84 89 91 93 98
52 1 2 3 4 5 6 7 8 9 10
11 12 13 14 18 19 20 21 22 23
24 25 26 27 28 29 30 31 47 48
49 50 51 52 53 54 55 56 57 58
83 84 85 86 87 88 89 90 91 92
93 94
6 15 16 17 32 33 34
0
0
1
8 2 4 9 11 14 17 21 22
6 1 2 3 4 5 6
0
SUPSYM
1
30 7 11 14 18 22 24 27 28 31 39
40 43 44 47 50 55 57 59 62 67
71 72 73 75 82 84 89 91 93 98
0
0
1
8 2 4 9 11 14 17 21 22
It seems to be ok according to the user's guide, but
the program stops :
Calling history
---------------
last entry: RDINP
RDINP called by INPCTL
INPCTL called by RASSCF
root: RASSCF
*** (S)-level message READIN002 ***
The program failed to decipher the input
last command : CLEA
STOP 16
Did anybody ever used this option successfully ?
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