Subject: ONIOM and gen cannot work together

From: Yubo Fan <[email-masked]>
Date: Wed, 07 Feb 2001 21:53:38 +0000

Hi, everyone,

Today, I tried ONIOM method to calculate a rather big system containing
a Nickel atom. I used a modified lanl2dz basis set to Ni and 6-31++G**
to all atoms in the directly coordinated groups. B3LYP was used for this
part of the molecule. PM3 was used to those substituents on the ligands.
The input file is listed below:

#P ONIOM(B3LYP/gen:PM3) Pseudo=cards opt scf=(maxcycle=256) freq

molecule specification

  Ni 0
 S    3 1.00
  0.7620000000D+01 -0.4082550000D+00
  0.2294000000D+01  0.7455308000D+00
  0.8760000000D+00  0.5325721000D+00
 S    4 1.00
  0.7620000000D+01  0.1872591000D+00
  0.2294000000D+01 -0.3966964000D+00
  0.8760000000D+00 -0.4954003000D+00
  0.1153000000D+00  0.1084434000D+01
 S    1 1.00
  0.3960000000D-01  0.1000000000D+01
 P    3 1.00
  0.2366000000D+02 -0.4815580000D-01
  0.2893000000D+01  0.6258473000D+00
  0.9435000000D+00  0.4715158000D+00
 P    4 1.00
  0.2366000000D+02  0.7131470000D-02
  0.2893000000D+01 -0.1089909500D+00
  0.9435000000D+00 -0.4615260000D-01
  0.8400000000D-01  0.8025519700D+00
 P    1 1.00
  0.2400000000D-01  0.1000000000D+01
 D    4 1.00
  0.4272000000D+02  0.3726990000D-01
  0.1176000000D+02  0.1956103000D+00
  0.3817000000D+01  0.4561273000D+00
  0.1169000000D+01  0.5621587000D+00
 D    1 1.00
  0.2836000000D+00  0.1000000000D+01
 ****
2 3 4 5 6 7 8 9 10
6-31++G**
****

 Ni 0
 lanl2dz

But, this job could not work properly and the following error message
was printed in the output file.

 Standard basis: VSTO-3G (5D, 7F)
 ===============================================================================

====================================================
 PSEUDOPOTENTIAL PARAMETERS
 ===============================================================================

====================================================
  CENTER     ATOMIC      VALENCE      ANGULAR      POWER
                               COORDINATES
  NUMBER     NUMBER     ELECTRONS     MOMENTUM     OF R
EXPONENT        COE
FFICIENT                X           Y           Z
 ===============================================================================

====================================================
  WANTED AN INTEGER AS INPUT.
  FOUND AN END-OF-LINE FOR INPUT.
 STO-3G

       ?
 Error termination via Lnk1e in /usr/local/g98.a7//g98/l301.exe.

Cannot G98 work properly when ONIOM and gen are used together? Any
advices are prefered.

Thanks in advance

Yubo

--
============================================================
Dr. Yubo Fan               Email: [email-masked]
Department of Chemistry    Tel:   1-979-845-7222
Texas A&M University
College Station, TX 77843
============================================================