'Bad integer' error in parsing KRCI arguments

[Vsevolod Dergachev]

Dear DIRAC experts,

Could you please kindly guide me through a problem?

I am running three KRCI calculations for:

1. atomic Th4+

And Th4+ in two different media:

2. O - Th4+ - O in linear arrangement

3. Th4+ F4, where Th4+ is in center of square arrangement of four fluorine atoms. 

For all three systems, the point group symmetry used is D2h. Since inversion operation is in D2h, I can label electronic states of gerade (g) and ungerade (u) symmetry in my KRCI calculations. I am targeting ungerade states. All systems have even number of electrons, therefore the KRCI root symmetry is integer*ungerade, such as 2u, where 2 stands for mj = 1. As such, KRCI arguments are the same for calculations for all three systems. However, for Th4+ F4 I get the following error:

"At line 330 of file /home/seva/DIRAC/DIRAC-19.0-Source/src/krmc/krci_ctl.F (unit = 4, file = 'DIRAC.INP')

Fortran runtime error: Bad integer for item 1 in list input"

Line 330 of krci_ctl.F is " READ(LUCMD,*) IKRCI_SYMMETRY,NCIROOT_KRCI "

So the problem is in parsing root symmetry. Could you please share your opinion? I am attaching output files for all three calculations.

Thank you very much!

Seva

[Knecht Stefan]

Hi,

the labelling of states with Omega values (2*mj) does only apply to linear molecules (and atoms at the correlated stage). Hence, it worked for Th4+ as well as ThO2 in linear arrangement. 

ThF4 is D4h symmetric which internally is treated as D2h by Dirac and as C2h by KRCI (next-closest Abelian subgroup). 

For this reason, your ungerade states can be targeted for example by 

.CIROOTS                                                                                            

3 12

and

.CIROOTS                                                                                            

4 12

since KRCI_SYMMETRY=1 and 2 refer to gerade states whereas KRCI_SYMMETRY=3 and 4 refer to ungerade states. See below:

  

 

(from http://symmetry.jacobs-university.de/cgi-bin/group.cgi?group=502&option=4)

Note for completeness: gerade states with an odd number of e- require KRCI_SYMMETRY=5 and 6 and ungerade ones KRCI_SYMMETRY=7 and 8. 

Hope, this helps to get your calculations started. 

with best regards

Stefan

--

-----------------------------------------------------
PD Dr. Stefan Knecht (he/him)
Lead QC Researcher, Algorithmiq Ltd
Kanavakatu 3C
00160 Helsinki
ste...@algorithmiq.fi
 
www.algorithmiq.fi
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Laboratory of Physical Chemistry
ETH Zuerich
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Switzerland
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<x2c_ungerade_ThF4.out><x2c_ungerade_ThO2.out><x2c_ungerade_Th4+.out>

[Vsevolod Dergachev]

Dear Stefan,

Thank you very much for your help!

Sincerely,

Seva

пн, 17 окт. 2022 г. в 00:50, Knecht Stefan <stefan...@phys.chem.ethz.ch>:

To view this discussion on the web visit https://groups.google.com/d/msgid/dirac-users/40D5DC90-82A2-4A99-ADE9-E7C3D290B38C%40ethz.ch.