>>>>> 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
