Subject: geometry optimization with CAS

From: "Dr. Antonio Buljan" <[email-masked]>
Date: Thu, 03 Apr 2003 20:31:14 -0300

Dear Netters...

I want to optimize the geometry of a diatomic molecule
using CASSCF (implemented in Gaussian98).

Seems easy, but it is not.

I tried with the following input:

%chk=file.chk
#T HF/cc-pVDZ sp

0 1

H
F 1 0.9

--Link1--
%chk=file.chk
#T CAS(6,10)/cc-pVDZ scf=(tight, maxcycle=100) opt guess=read

0 1

H
F 1 r

r=0.9

And with this, I obtain only garbage. The program turn crazy :-)

Some suggestion?

Cheers...

Antonio Buljan