[molpro-user] MRCI and OPTG

[Pawel Wielgus]

Dear MOLPRO Users,

I have a very confusing problem with OPTG for MRCI. I was succesful when
doing these calculations for B2 and C2 dimers, but then I tried N2, O2
and F2, and they crash in (for me) an unusual way:

SCF ERROR: NO ORBITAL RECORD FOUND

Each case is started correctly (SEWARD > RHF > MULTI > MULTI > CI), then
the OPTG code is switched on (bond is changed), then SEWARD another
time, then RHF... and crash with the above error.

Let me point this one more time: for carbon it's OK, I copied my input
to the input for fluorine, only changed number of electrons, so it
should be fine, right? The only 'technical' difference between these two
files is that for C I do MULTI once, and for F twice.

Could you take a look on my attached input file? Can you see a problem?
(I also tried to delete all ORBITAL and NATORB specifications to let
MOLPRO do it by default, but it was not very helpful...)

Thank you for help in advance,

Pawel Wielgus

***,F2 MRCI
MEMORY,300,M;

!FILE,1,/home/pwielgus/MOLPRO/.. ,NEW

GPRINT,BASIS,ORBITAL,DISTANCE

R=1.4193 ANG
GEOMETRY={nosym;f1;f2,f1,R}

BASIS=cc-pVDZ

RHF
  OCC,9
  WF,18,1,0
  SAVE,2100.1

MULTI
 OCC,10
 CORE,0
 CLOSED,4
 NATORB,2140.2
 WF,18,1,0
 STATE,1

MULTI
 OCC,10
 CORE,2
 CLOSED,2
 ORBITAL,2140.2
 NATORB,2150.2
 WF,18,1,0
 STATE,1

MRCI
 OCC,10
 CORE,0
 CLOSED,2
 ORBITAL,2150.2
 NATORB,2160.2
 WF,18,1,0
 STATE,1
 OPTG
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