Generation Rydberg functions using Genano

Posted by Hou Xin Juan on February 20, 2005 at 15:19:29:

I am attempting to generate Rydberg functions of chlorobenzene by following the MOLCAS(5.4) excited states tutorial, but I get the following error:

Adding density matrix 1 with weight 1.000

Reading one-el. file: ONE001
nSym: 4
nBas: 88 22 56 38

Number of primitives per shell: 0 0 0 0 0 0 0 0

Reading orbital file: NAT001
Orbital set:
* RASSCF average (pseudo-natural) orbitals

--------------------------------------------------

Check sum is 0.000000

I have already edit the RasOrb orbital file by setting all the occupations for all the symmetries to zero, except the first 3 virtuals in the first symmetry.
Is there something wrong? Any help would be much appreciated.

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Re: Generation Rydberg functions using Genano Per-Olof Widmark 10:17:33 2/21/05 (0)

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if B is 1s22s22p1, what is Li?

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Comments:
: I am attempting to generate Rydberg functions of chlorobenzene by following the MOLCAS(5.4) excited states tutorial, but I get the following error: : Adding density matrix 1 with weight 1.000 : Reading one-el. file: ONE001 : nSym: 4 : nBas: 88 22 56 38 : Number of primitives per shell: 0 0 0 0 0 0 0 0 : Reading orbital file: NAT001 : Orbital set: : * RASSCF average (pseudo-natural) orbitals : -------------------------------------------------- : Check sum is 0.000000 : I have already edit the RasOrb orbital file by setting all the occupations for all the symmetries to zero, except the first 3 virtuals in the first symmetry. : Is there something wrong? Any help would be much appreciated.

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