Subject: cas freqs

From: Nathaniel (noj) Malcolm <[email-masked]>
Date: Wed, 27 Mar 96 14:53:22 GMT

has anyone got experience of running
CAS frequencies in g94, using basis sets that INCLUDE
f-functions?

 I have been trying to run a 2 in 2 cas
on f2 using the cc-pvtz basis, only 60 basis functions,
this results in an error message :

                             -------------------
                             The (ff|fd) Classes
 Not enough memory for any path:
 MxKBra=    1 MxKKet=    1 Memory=     1693664.
 After MaxDer, Avail=FFFFFFFFFFFFFFFFFFFFFFFFFFFFFTFFFFFFFFFFFFFFFFFFFF
 After MemPth, Avail=FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF
 After MxKxxx, Avail=FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF
 No path selected in FillAv.

 this was run on an hp-755 with 100Mb of memory
but the same error occurs when run with 200Mb
(on another machine).....
if i can avoid using numerical frequencies it
would be nice....

thanks in advance
Dr. Noj Malcolm
[email-masked]