strange err in RASSCF

Posted by Andrew Lee on July 30, 2007 at 19:15:57:

I am calculating excited states of a molecule with Cs symmetry. After I did a Casscf calculation with Rydberg orbitals, I want do a second CASSCF calculation with Rydberg orbital deleted. Then I need to manually edit the INPORB file (right?) I changed the A'' orbitals' typeindex to the following:
2222
DDD2
2DDD
2SSS
....

And my input file is:
....
Symmetry
1
nActEl
8 0 0
Frozen
7 0
Inactive
14 0
Ras2
0 7
Delete
0 6
TypeIndex
LumOrb
....

But I got the following error:
RDINPORB. INPORB= 19
CHKINP Error:
The following combined specifications are wrong.
Nr of active electrons NACTEL= 7
Nr of active orbitals NAC= 7
Spin degeneracy ISPIN= 1
There can be no such wave function.

It is strange that I specified NACTEL=8 in input,
but MOLCAS complained NACTEL could not be 7.

Follow Ups:

Re: strange err in RASSCF Mariusz Radon 13:50:59 8/30/07 (1)
- Re: strange err in RASSCF Valera 23:07:55 8/30/07 (0)

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if B is 1s22s22p1, what is Li?

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Comments:
: I am calculating excited states of a molecule with Cs symmetry. After I did a Casscf calculation with Rydberg orbitals, I want do a second CASSCF calculation with Rydberg orbital deleted. Then I need to manually edit the INPORB file (right?) I changed the A'' orbitals' typeindex to the following: : 2222 : DDD2 : 2DDD : 2SSS : .... : And my input file is: : .... : Symmetry : 1 : nActEl : 8 0 0 : Frozen : 7 0 : Inactive : 14 0 : Ras2 : 0 7 : Delete : 0 6 : TypeIndex : LumOrb : .... : But I got the following error: : RDINPORB. INPORB= 19 : CHKINP Error: : The following combined specifications are wrong. : Nr of active electrons NACTEL= 7 : Nr of active orbitals NAC= 7 : Spin degeneracy ISPIN= 1 : There can be no such wave function. : It is strange that I specified NACTEL=8 in input, : but MOLCAS complained NACTEL could not be 7.

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