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