Molcas Forum

ruiperez

Member

Registered: 2015-11-24

Posts: 7

RASSI does not print Omega values in RASSI-SO calculation

Dear all,

I'm running a RASSI calculation including SO coupling for the ReC+ dimer using all-electron ANO-RCC basis sets but, for some reason, it doesn't print neither the omega values nor
the Ab spin-free values. I get this explicit message: "Omega values will not be computed". Any idea of what could be happening? The Molcas version is 8.0 service pack 1.

Thanks a lot!!
Fernando

Here I include my input:

&SEWARD  &END
Title
 ReC+
COORD
2

Re    0.000000     0.000000     0.000000 \Angstrom
C     0.000000     0.000000     1.667000 \Angstrom
BASIS
C.ano-rcc.Roos.14s9p4d3f2g.4s3p2d1f.,Re.ano-rcc.Roos.24s21p15d11f4g2h.8s7p5d3f2g.
GROUP
Nosymm
ANGMOm
0.0 0.0 0.0
End of input
***********************************************************************
>>> LINK FORCE  $CurrDir/1A_3root.JobMix JOB001
>>> LINK FORCE  $CurrDir/3A_3root.JobMix JOB002
>>> LINK FORCE  $CurrDir/5A_3root.JobMix JOB003


 &RASSI &END
NrofJobIphs
3 3 3 3
1 2 3
1 2 3
1 2 3
Iphnames
JOB001
JOB002
JOB003
Spinorbit
Ejob
OMega
End of input

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: RASSI does not print Omega values in RASSI-SO calculation

This is probably a bug that was fixed recently in the development version. In src/rassi/inpprc.f, line 175, change:

IF (MISSAMZ.eq.0) THEN

to

IF (MISSAMZ.gt.0) THEN

I don't think there's a workaround that doesn't need changing the code.

ruiperez

Member

Registered: 2015-11-24

Posts: 7

Re: RASSI does not print Omega values in RASSI-SO calculation

I will try this!

Thank you very much!

ruiperez

Member

Registered: 2015-11-24

Posts: 7

Re: RASSI does not print Omega values in RASSI-SO calculation

Dear Ignacio,

I have done the change you told me in inpprc.f and it works fine for the spin-free section (I have now the Ab values), but it crashes in the spin-orbit section. It computes the total energies including
SO coupling, but it stops in the "Eigenvalues of complex Hamiltonian" section, with this error:

   Eigenvalues of complex Hamiltonian:
   -----------------------------------

  (Shifted by EVAC (a.u.) =          -16000.0)

        Relative EVac(au)    Rel lowest level(eV)    D:o, cm**(-1)  Omega

--- Stop Module:  rassi at Wed Jan 11 12:46:59 2017 /rc=                    -1 (Unknown) ---
 Aborting..

This is only solved by changing the modified line to the original value. Maybe is there any other change that should be done in order to fix this?

Thank you very much for your help.
Fernando