Subject: CEP ECP bug in G98 - ok

From: "Grigori Shamov" <[email-masked]>
Date: Sat, 26 Jun 1999 12:56:40 +0000

Many thanks to all answered to my question on a bug in G98.
The error is that at presence in a molecule simultaneously of
transition metal of the second or third d-row and atoms of elements of
the fourth or bigger period "CEP" ECPs to them are assigned
incorrectly. Concluding all of messages received by me, the 
workaround of this problem is use PSEUDO=READ and GEN 6D keywords and
specify basis and pseudo names manually , like this :

 # rhf/gen 6d pseudo=read

  Pt Br2 example 

 0,1
 Pt 0. 0. 0.
 Br 0. 2.7 0.  
 Br 2.7 0. 0. 

Pt Br 0
CEP-31G
****

Pt Br 0
CEP

There is the (undocumented?) difference between "CEP" in G98 and 
"SBK" in GAMESS-US is in different basis sets for Hydrogens: in G98 
for Hs used D95 basis instead of Dunning-Hay ( like a cc-DZV-p but 
without p-finctions ) in GAMESS.

Grigori A. Shamov 
Post-graduate student 
Department of organic chemistry

Kasan State University
Kremlin str.18
Kazan 420008
Russia

e-mail [email-masked]