geometry optimization with CAS
- From: "Dr. Antonio Buljan" <abuljan[ AT
- Subject: geometry optimization with CAS
- Date: Thu, 03 Apr 2003 20:31:14 -0300
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:
#T HF/cc-pVDZ sp
F 1 0.9
#T CAS(6,10)/cc-pVDZ scf=(tight, maxcycle=100) opt guess=read
F 1 r
And with this, I obtain only garbage. The program turn crazy :-)