reading ASCII orbitals for casscf calculation

[Seth Olsen]

I have been using MolPro for a few years now, and am in general quite impressed with it.  In particular, the CASSCF convergence engine is the best I have come across without question.  However, I have always been frustrated by the fact that the .wfn file (file 2), being binary, cannot be restarted across machine architectures.  This has slowed the pace of my work on several occasions.  

I thought I had found a way around this problem, namely by invoking the READ and SAVE commands in MATROP to load in ASCII orbitals from a text file, and similarly to use LOAD and WRITE to dump orbitals to ASCII files after completion of a job.  This works fine when I have tried it on HF calculations, but with similar input the scheme fails to work when I feed the orbitals thus read into MULTI.  Curiously, MolPro seems to read in the orbitals from the ASCII file, but then seems to skip the MULTI command, whi
ch causes it to interpret all the options for MULTI as illegal commands.  I was wondering if this is the result of a bug in the program, or if some more special options to MULTI or MATROP are necessary in order to make this work. 

I have attached three output files to this communique, in each of which the respective input deck is echoed.  The first is a Hartree-Fock (HF) calculation started with read-in ASCII orbitals, which seems to work fine.  The second is a calculation on an identical molecule and geometry/basis, but instead of HF, the read-in orbitals are passed to MULTI.  This calculation fails.  The third file is the orbital ASCII file that both are reading.  I would be extremely grateful for any insight offered to help me wit
h this problem.  Thank you.

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