Subject: Bug in G94??

From: "Jose Santiago Duca (h)" <[email-masked]>
Date: Wed, 02 Oct 1996 11:41:40 -0300

Dear CCL'ers,
If you are a G94 user, you will find the next bug in Lnk1e when running

-----------------------------
# b3lyp/lanl2dz freq=NoRaman

h2

0 1
h
h 1 0.95
-----------------------------

the log file is

 ....
 # ub3lyp/lanl2dz freq=NoRaman
 -----------------------------
 No analytic 2nd derivatives for this method.
 Error termination via Lnk1e in /usr/theory/g94/g94/l1.exe.
 -----------------------------

However, G94 do calculate analytic 2nd derivatives for the ub3lyp
method, as it is demonstrated when you submit the following input

-----------------------------
# ub3lyp/lanl2dz freq

h2

0 1
h
h 1 0.95
-----------------------------

and the calculation ends succesfully.

Conclusion: you cannot save this '20 %' of the total time usually spent
in the Raman calculation... and it's a pity

cheers

Jose

p.s. any comments are welcome, bye.

-- 
Dr. Jose Santiago Duca (h)

[email-masked]
http://zeus.uncor.edu/jsd/jsd.htm