g90 CASSCF calc snafu
- From: mxm at.at
biosym.com (Max Muir )
- Subject: g90 CASSCF calc snafu
- Date: Sun, 7 Aug 94 16:38:44 -0700
Hi Folks,
I am trying to optimise the ts from reaction of a hydrogen atom
with water. I have a good starting geometry but I have not been
able to set up the GAUSSIAN 90 input file correctly.
%chk=g90.chk
# CAS(3,6)/6-31G*
ts from rxn of H radical with H2O
0 2
H
O,1,L1
H,2,L2,1,A1
H,3,L3,2,A2,1,D1
L1=0.978
L2=1.332
L3=0.834
A1=99.405
A2=166.700
D1=0.00000
GAUSSIAN gets through to the MCSCF program and then . .
ENTER MCSCF PROGRAM
NO. OF ORBITALS = 21 NO. OF CORE-ORBITALS = 4
NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 11
USED ACCURACY IN CHECKING CONVEGERGENCE = .00000001
15246 Words of memory needed for 4-index transformation.
957327 Words available.
NO. LOADS IN INTEGRAL SORT 3
2ND ORD PT ENERGY CV -.211077 CU -.073915 UV -.213784
TOTAL -76.584803
**********
CALCULATION TERMINATED
ATTEMPT TO DO ORBITAL ROTATION GREATER THAN 45 DEGREES
YOU HAVE CHOSEN THE WRONG STARTING ORBITALS
**********
Error termination in Lnk1e.
bsh: 21078 Memory fault
Can somebody help a computational organic chemist out?
Regards,
Max