Subject: ACES2/HFINSTABILITY

From: "Dr. Heinz Schiffer" <[email-masked]>
Date: Tue, 10 Feb 1998 11:10:13 +0100

Dear all,
I have some problems getting the right UHF solution running ACES2
nearby the transition state for OO---H on the MP2 level (O-H = 2.85
a.u., O-O=2.239694, OOH=116.4239). With my basis set (SVP) the energy
according to TURBOMOLE is -149.972924 Hartree. .
Running ACES2 I get -149.936211 Hartree and <0|S*S|0> = 0.765. This
solution is not stable, and with the keyword HFSTABILITY=FOLLOW
I get the right solution of -149.972924 Hartree and <0|S*S|0> =1.472.
However, doing the same calculation with ACES2 again with GUESS=MOREAD 
I again get the wrong answer. So it seams to me, that after using the
key word HFSTABILITY=FOLLOW there are no stored eigen vectors in 
the JOBARC file. But I need these to perform a transition state
search on the MP2 level. 
Can anyone help me with that ?
Ciao
Heinz
-----------------------------------------------------------------------
Dr. Heinz Schiffer                  Phone ++49-69-305-2330                      
Hoechst Research & Technology       Fax   ++49-69-305-81162                     
Scientific Computing, G864          Email [email-masked]         
65926 Frankfurt am Main                   [email-masked]