CASPT2 crash, rc=174?

Posted by Lukas F. Pasteka on August 02, 2010 at 13:40:17:

Hello,

I'm trying to compute some excited states via CASPT2 method. Most of the states work fine but one gives this strange error right after the properties and expectation values section:

GRDCTL ISTATE,JSTATE, VALUE: 1 1 -192.50509297
--- Stop Module: caspt2 at Thu Jun 3 09:22:02 2010 /rc=174 (Unknown) ---
Non-zero return code - check program input/output

I couldn't find what does this return code 174 mean, there is no mentioning of this occurrence whatsoever in manual or bulletin board.

I don't see why after successfully computing the energy and properties should it crash when everything is done. I don't even know what this GRDCTL section is, it always just prints again the CASPT2 energy.

Can someone please give me a hint?

Thank you very much

Follow Ups:

Re: CASPT2 crash, rc=174? Per Ake Malmqvist 12:35:24 8/03/10 (1)
- Re: CASPT2 crash, rc=174? Lukas F. Pasteka 15:59:39 8/03/10 (0)

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Comments:
: Hello, : I'm trying to compute some excited states via CASPT2 method. Most of the states work fine but one gives this strange error right after the properties and expectation values section: : GRDCTL ISTATE,JSTATE, VALUE: 1 1 -192.50509297 : --- Stop Module: caspt2 at Thu Jun 3 09:22:02 2010 /rc=174 (Unknown) --- : Non-zero return code - check program input/output : I couldn't find what does this return code 174 mean, there is no mentioning of this occurrence whatsoever in manual or bulletin board. : I don't see why after successfully computing the energy and properties should it crash when everything is done. I don't even know what this GRDCTL section is, it always just prints again the CASPT2 energy. : Can someone please give me a hint? : Thank you very much

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