[molpro-user] Re: molpro on Opteron with SuSe

[Matt Hodges]

>>>>> Andrew Ichimura writes:

 > multi;
 > wf,140,1,0             ! 1A1 singlet state at singlet geometry
 > occ,31,17,16,7       ! two electron/two orbital CAS;   FAILS HERE!
 > closed,30,16,16,7

 > Molpro does not read the OCC and CLOSED cards correctly and instead
 > crashes with the error "Too many active orbitals"

[...]

 > This is the full valence space and clearly not indicated in the
 > input!!!

>From <URL:http://www.molpro.net/current/doc/manual/node225.html>:

    21.1 Structure of the input

    All sub-commands known to MULTI may be abbreviated by four
    letters. The input commands fall into several logical groups;
    within each group commands may appear in any order, but the groups
    must come in correct order.                         ^^^^^^^^^^^^^^
    ^^^^^^^^^^^^^^^^^^^^^^^^^^
    a)  The program is invoked by the command MULTI or MCSCF
    b)  cards defining partitioning of orbitals spaces -
        OCC,CORE,CLOSED
    c)  general options (most commands not otherwise specified here)
    d)  a WF card defining a state symmetry

You can see from this that your input is incorrect, and that the WF
card must follow the OCC and CLOSED cards.

-- 
Dr. Matt Hodges
School of Chemistry
University of Birmingham