Alter error in RASSCF

Posted by Mingwei Wang on June 18, 2005 at 16:23:17:

Hello everyone,
Using the keyword "ALTER" in a RASSCF calculation I want to change the ordering of MO in the former SCF output. But the following error occurs:
READIN: Unrecognized command:ALTE
--- Stop Module: rasscf at Sat Jun 18 07:16:32 CST 2005 /rc= 16 ---
Non-zero return code - check program input.
--- Stop Module: automolcas at Sat Jun 18 07:16:33 CST 2005 /rc=16 ---
why?

The input related is this
&RASSCF &END
TITLE
RAASCF of Ti2Cl9 for 1-1
Frozen
36 27
Inactive
16 12
RAS1
5 3
RAS2
4 5
Symmetry
1
Spin
1
Ciroot
6 6
1 2 3 4 5 6
1 1 1 1 1 1
Nactel
2 0 0
deleted
20 20
iterations
200 200
Lumorb
ALter
5
1 52 54
1 58 62
2 43 49
2 44 50
2 45 48
End of Input
Thanks for your attention!

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Re: Alter error in RASSCF Mariusz Radon 11:36:10 3/16/06 (0)

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if B is 1s22s22p1, what is Li?

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Comments:
: Hello everyone, : Using the keyword "ALTER" in a RASSCF calculation I want to change the ordering of MO in the former SCF output. But the following error occurs: : READIN: Unrecognized command:ALTE : --- Stop Module: rasscf at Sat Jun 18 07:16:32 CST 2005 /rc= 16 --- : Non-zero return code - check program input. : --- Stop Module: automolcas at Sat Jun 18 07:16:33 CST 2005 /rc=16 --- : why? : The input related is this : &RASSCF &END : TITLE : RAASCF of Ti2Cl9 for 1-1 : Frozen : 36 27 : Inactive : 16 12 : RAS1 : 5 3 : RAS2 : 4 5 : Symmetry : 1 : Spin : 1 : Ciroot : 6 6 : 1 2 3 4 5 6 : 1 1 1 1 1 1 : Nactel : 2 0 0 : deleted : 20 20 : iterations : 200 200 : Lumorb : ALter : 5 : 1 52 54 : 1 58 62 : 2 43 49 : 2 44 50 : 2 45 48 : End of Input : Thanks for your attention!

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