restarting a multi calculation

Falcetta_Michael Falcetta_Michael at
Tue Aug 14 14:24:35 BST 2001

Can someone point me to an example input (or give me pointers) on how to
do an mcscf calculation, save the orbitals in one job to a permanent
file and then in a separate job to use those orbitals as the starting
guess for a multi calculation (let's say at a slightly different
geometry) for molpro2000.1.  I understand how to string multiple
calculations into one job/input, but for several reasons I want to be
able to do this as two completely separate jobs.  I have tried something
like the following (I am only showing the relevant parts)

First job:

File,2,test.wfu    				!make file 2 a permanent
multi;wf,4,1,1;core,1,0;occ,3,1;canorb,2140.2;	!Run multi and save orbs
on 2140.2

Second Job:

File,2,test.wfu    				!make file 2 a permanent
file -- info in test.wfu should be
multi;wf,4,1,1;orbital,2140.2;			!Run multi and start
with orbs from 2140.2

The first job runs fine, (and a file test.wfu is created of a size of a
few hundred kb's) but the second job does not seem to find the orbitals
and so starts from the atomic densities.  In addition to the above
approach, I have tried several permutations including:other options on
the file card (unknown, old).  I have also tried using the old (but
apparently obsolete) "restart,2" card (the program crashes saying it
can't find the record).  I am stumped and can't find an example input
file.  I HAVE read the manual several times (at least the parts that
seem relevant), but if I have missed it please point me to the
appropriate section -- but I would really prefer to see an input deck
that has actually worked in practice. 

Thanks in advance for your assistance


Dr. Mike Falcetta

Associate Professor of Chemistry
Roberts Wesleyan College
2301 Westside Drive
Rochester, NY 14624

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