Subject: G98 ECP bug

From: "Grigori Shamov" <[email-masked]>
Date: Thu, 24 Jun 1999 11:12:24 +0000

Dear CCL Masters ,

Recently I've purchased the new G98W program and heavyly 
surprised with this buggy box ! I work on transition metal 
complexes reactivity , so I need to use ECPs. And I have a lot of 
legacy calculation results in Stevens-Bash-Krauss-Jasien-Cundary 
basis set and ECP. They are called "CEP" in G98 and "SBK" in 
GAMESS-US. Trying to make something like this

... memory and checkpoint specification  ....
# opt rhf/CEP-31G pseudo=cep

... title, charge ,mult ...
Pd  0. 0. 0.
L   0. 0. -2.35   
L   0. 0. 2.35
... other atoms ...

while L is the element of 4th of higher period of Periodic Table ( 
Sb,As, Br, I, etc ) we'll get a error : program attached the 
palladium ECP to all of L atoms ! (I see it using GFPRINT keyword
!) If we make this ( reorder atoms ):

.....
L   0. 0. -2.35   
L   0. 0. 2.35
Pd  0. 0. 0.
.....

then g98 attaches L's ECP to palladium atom . As result in both cases 
we'll get wrong ECP set and wrong number of electrons in molecule !!!
If we try to take lighter elements ECPs are selected correctly.
Does anyone know workaround for this problem ? And I receive with 
pleasure your any help.

Sincerely Yours, 
Grigori Shamov

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

Kasan State University
Kremlin str.18
Kazan 420008
Russia

e-mail [email-masked]