Problems to enlarge the active space in a biradical system

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jan
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First name(s): Jan
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Affiliation: Slovak University of Technology
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Problems to enlarge the active space in a biradical system

Post by jan » 27 Aug 2015, 16:38

Dear all,

I ran successfully a minimum active space calculation on a biradical Cu2 system in singlet state (MAS.out) and its SIRIUS output was used as starting point for calculation with higher active space. In the first case I added one extra active orbital for each symmetry component (MCSCF1.out) while in the second case two active orbitals(MCSCF2.out).

In both cases, however, the first macroiteration crashed. What could be reason of this problem? The referred files are attached.

Thank you very much

Best regards

Jan
Attachments
MCSCF2.out
(62.71 KiB) Downloaded 324 times
MCSCF1.out
(62.87 KiB) Downloaded 319 times
MAS.out
(140.85 KiB) Downloaded 330 times

hjaaj
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First name(s): Hans Jørgen
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Affiliation: Universith of Southern Denmark
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Re: Problems to enlarge the active space in a biradical syst

Post by hjaaj » 27 Aug 2015, 19:53

I looks like there is a bug connected with the freezing of 44 orbitals. I suggest you try to rerun without freezing any orbitals, and tell us here whether it works.

-- Hans Jørgen

xiongyan21
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Affiliation: CENTRAL CHINA NORMAL UNIVERSITY
Country: China

Re: Problems to enlarge the active space in a biradical syst

Post by xiongyan21 » 13 Sep 2015, 11:34

It seems that there is no ANO-rcc ... basis set directly available from Dalton 2015.1 because if it is specified the information, ERROR in searching basis set file, your basis is not complete, IOSTAT code: 5010, appears in the output, which halts the program. It also cannot be downloaded from MOLCAS website free now.
Last edited by xiongyan21 on 16 Sep 2015, 15:38, edited 1 time in total.

taylor
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First name(s): Peter
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Re: Problems to enlarge the active space in a biradical syst

Post by taylor » 16 Sep 2015, 15:30

Your problem appears to have nothing to do with the topic "Problems to enlarge the active space in a biradical system" and should have been posted to either a new topic or a suitable old topic. If you feel a need to respond to what I am about to say, please construct a new topic for it: this is not the place.

For any basis set that is not in the Dalton basis set library, but which is in the PNNL basis set library online, your best friend (disclaimer: I wrote it...) is the little utility aces2dalton that comes with the distro. The use of this program is well-documented in the source and other places on this forum and I am not prepared to type it all again in detail. One downloads a file of the desired basis sets from the web, and runs the program to generate a suitable Dalton library file. Look at the first lines of the code --- as Obiwan would say: "Use the force; read the source, Luke"...

One caveat. Dalton's treatment of ANO basis sets is different from other sets. Do not save the aces2dalton output with a name beginning "ANO..." because this will cause problems. Call the sets RCC-ANO (say). And be aware that there were, for some long time, two problems with the ANO-RCC sets originally developed and distributed with the MOLCAS program and from there into the PNNL library. One problem was arcane: the Th basis set was wrong. The second was close to catastrophic: the C basis was wrong. You need to check what you get from the PNNL library.

Best regards
Pete

jan
Posts: 11
Joined: 22 Jul 2015, 10:35
First name(s): Jan
Last name(s): Pavlik
Affiliation: Slovak University of Technology
Country: Slovakia

Re: Problems to enlarge the active space in a biradical syst

Post by jan » 22 Sep 2015, 11:14

Dear Hans Joergen,

I did as you suggested and it really worked, seems the problem was indeed in the freezing of orbitals. The new output is attached.

Thank you

Jan
Attachments
MCSCF3.out
(164.37 KiB) Downloaded 331 times

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