Alter Active space orbitals not working?

Posted by Hung on March 19, 2013 at 01:19:06:

Hi,

I'm trying to calculate a simple CASPT2 calculation for s-trans butadiene, but when the output comes out, I see that one of the orbitals included in the active space should be exchanged out for one of the inactive ones. I tried the alter kw, and I am getting the correct output for exchange:

"Molecular orbitals exchanged:
In symmetry 1 : 18 17"

However, when I view the buta.rasscf.molden file, I see that the orbitals have not been exchanged, and I get the same final energy as when I had not exchanged them. Is there something I'm doing wrong? I'm sure that the two orbitals need to be exchanged, but I can't seem to get it to work. Can I get some help? Is there another way to exchange the orbitals? If needed, I can include my input file.

Follow Ups:

Re: Alter Active space orbitals not working? Geetha 05:25:36 7/04/13 (1)
- Re: Alter Active space orbitals not working? Sreenithya 17:20:08 11/29/15 (0)

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Comments:
: Hi, : I'm trying to calculate a simple CASPT2 calculation for s-trans butadiene, but when the output comes out, I see that one of the orbitals included in the active space should be exchanged out for one of the inactive ones. I tried the alter kw, and I am getting the correct output for exchange: : "Molecular orbitals exchanged: : In symmetry 1 : 18 17" : However, when I view the buta.rasscf.molden file, I see that the orbitals have not been exchanged, and I get the same final energy as when I had not exchanged them. Is there something I'm doing wrong? I'm sure that the two orbitals need to be exchanged, but I can't seem to get it to work. Can I get some help? Is there another way to exchange the orbitals? If needed, I can include my input file.

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