Open shell SCF with two shells with 1e in 1pair

[jvi...@gmail.com]

Dear Dirac experts,

I had a problem running open-shell SCF with settings

.CLOSED SHELL
160
.OPEN SHELL
2
1/2
1/2

however,

.CLOSED SHELL
160
.OPEN SHELL
1
2/4

runs without a problem.

But I would wish to compute, e.g. AOC without including the closed-shell configurations in average (no aufbau ground state and no HOMO->LUMO double excitation). Just open shell HOMO->LUMO single excitations...

DIRAC signalize me an error in reading inp.inp file. 

    **************************************************************************
    ************************** Wave function module **************************
    **************************************************************************

 Wave function types requested (in input order):
     HF

 Wave function jobs in execution order (expanded):
 * Hartree-Fock calculation
DIRAC pam run in /scratch.ssd/visnak/job_12619239.meta-pbs.metacentrum.cz

 ====  below this line is the stderr stream  ====
forrtl: severe (59): list-directed I/O syntax error, unit 4, file /scratch.ssd/visnak/job_12619239.meta-pbs.metacentrum.cz/scratch/visnak/DIRAC_inp_mol_3005026/DIRAC.INP
Image              PC                Routine            Line        Source
libifcoremt.so.5   000014C2FF112AE6  for__io_return        Unknown  Unknown
libifcoremt.so.5   000014C2FF1566E5  for_read_seq_lis_     Unknown  Unknown
libifcoremt.so.5   000014C2FF155290  for_read_seq_lis      Unknown  Unknown
dirac.x            00000000009E4C0D  scfinp_.A                1804  dirrdn.F
dirac.x            000000000099636F  psiinp_.A                3162  dirrdn.F
dirac.x            000000000093F3E5  paminp_.A                 284  dirrdn.F
dirac.x            00000000004ACD57  dirac_                    136  dirac.F
dirac.x            00000000004AC27C  MAIN__                    176  main.F90
dirac.x            00000000004ABDE2  Unknown               Unknown  Unknown
libc-2.31.so       000014C2FCBB1D0A  __libc_start_main     Unknown  Unknown
dirac.x            00000000004ABCEA  Unknown               Unknown  Unknown

I attached the inp_mol.out.

I used

pam --inp=inp.inp --mol=mol.mol --put="DF*" --get="DFCOEF DFPCMO DFACMO" --ag=8 --gb=7 --scratch=$TMPDIR/scratch 

What is wrong with the calculation, please?

Best regards,

Jakub

[Hans Jørgen Aagaard Jensen]

When you have two open shells, you must give two .OLEVEL level shifts, one for each of the open shells.

 

Hans Jørgen.

 

Fra: <dirac...@googlegroups.com> på vegne af "jvi...@gmail.com" <jvi...@gmail.com>
Svar til: "dirac...@googlegroups.com" <dirac...@googlegroups.com>
Dato: søndag den 4. september 2022 kl. 02.58
Til: dirac-users <dirac...@googlegroups.com>
Emne: [dirac-users] Open shell SCF with two shells with 1e in 1pair

 

Du får ikke ofte mails fra jvi...@gmail.com. Få mere at vide om, hvorfor dette er vigtigt

--
You received this message because you are subscribed to the Google Groups "dirac-users" group.
To unsubscribe from this group and stop receiving emails from it, send an email to dirac-users...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/dirac-users/4f80b432-129f-4804-990b-bb8b23565af6n%40googlegroups.com.