CEP ECP bug in G98 - ok



   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 Grigori.Shamov' at \`ksu.ru