[molpro-user] Error in CI module with SELECT/CON

[Christian Bürgel]

Hi,

I encountered a technical problem using the CI module which might be a bug.
This is the input which is constructed just to demonstrate the error:

***
memory,300,m
gprint,basis,orbital=5,civector,ref,pspace !,micro
geomtyp=xyz
geometry={
nosymm,noorient
2
dd
Au,0.0,0.0,0.925150
O,0.0,0.0,-0.925150
}
basis,au=vdz-pp,o=vdz

{hf;wf,26,1,0;rotate,13.1,14.1,0}

{ci;occ,15;closed,6;wf,26,1,0
select
con,2,2,2,2,2,2,2,0,0
con,2,2,2,2,2,2,0,2,0
natorb,orbital=30
natorb,2150.2,ci}

{ci;occ,15;core,6;wf,26,1,0;orbital,2150.2,type=natural
select
con,2,2,2,2,2,2,2,0,0
con,2,2,2,2,0,2,2,2,0
con,2,2,2,2,2,2,0,2,0
con,2,2,2,2,2,2,1,1,0
con,2,2,2,2,2,1,1,1,1
con,2,2,2,2,2,2,2,2,2
con,2,2,2,2,2,1,2,0,1
con,2,2,2,2,2,0,2,0,2
con,2,2,2,2,2,1,0,2,1
}

___

In the second CI step ALL configurations are taken from first CI run and the CON 
card is ignored. Instead after the MRCI run I get an error message:

  **********************************************************

  Illegal directive CON for program CI

  ? Error
  ? Not in command mode
  ? The problem occurs in run_job

  ERROR EXIT
  CURRENT STACK:      MAIN


  **********************************************************

This behaviour also shows up when I use SAVE in combination with SELECT (like 
save,,3000.2 in MCSCF // select,3000.2,,0.05,, in MRCI).

I would be very grateful for help.

All the best,
Christian

*************************************
Christian Buergel
Institut für Chemie
Humboldt Universität zu Berlin
Brook-Taylor-Str. 2
12489 Berlin
Germany
+49 (30) 2093 5575
christian.buergel at chemie.hu-berlin.de
*************************************