Subject: Summary: CCL:ONIOM and gen cannot work together

From: Yubo Fan <[email-masked]>
Date: Thu, 08 Feb 2001 09:46:13 +0000

Thanks for all replies. I have solve this problem by Ata's advice. Just
add two blank lines at the end of the molecular specification input.

Below is the question and the replies:

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
============================================================

??????????

It's possible, look this example:

$RUNGAUSS
%chk=teste_mcg.chk
#P opt freq oniom(hf/gen:hf/gen) 6d 10f pseudo=cards

Gaussian Test:

0 1 0 1
C  0.000000    0.000000    0.000000
H  0.000000    0.000000    1.100000
O  1.125833    0.000000   -0.650000
C -1.299038    0.000000   -0.750000 L H
F -1.041506    0.000000   -2.126109 L
F -2.033682   -1.142892   -0.412219 L
F -2.033682    1.142892   -0.412219 L

@./h-0.gbs
****
@./c-0.gbs
****
@./o-0.gbs
****
@./f-0.gbs
****

C 0
C    1     2
L=1   COMPONENT
 1
     1      8.56468  -.89371
L=0   COMPONENT
 2
    0       2.81497   1.92926
    2       8.11296  14.88199
O 0
O    1     2
L=1   COMPONENT
 1
     1      16.11718   -.92550
L=0   COMPONENT
 2
    0      5.05348   1.96069
    2      15.95333 29.13442
F 0
F    1     2
L=1   COMPONENT
 1
     1     20.73959  -.93258
L=0   COMPONENT
 2
    0       6.60488    2.03649
    2       18.24092  27.86279

@./h-0.gbs
****
@./c-0.gbs
****
@./o-0.gbs
****
@./f-0.gbs
****

C 0
C    1     2
L=1   COMPONENT
 1
     1      8.56468  -.89371
L=0   COMPONENT
 2
    0       2.81497   1.92926
    2       8.11296  14.88199
O 0
O    1     2
L=1   COMPONENT
 1
     1      16.11718   -.92550
L=0   COMPONENT
 2
    0      5.05348   1.96069
    2      15.95333 29.13442
F 0
F    1     2
L=1   COMPONENT
 1
     1     20.73959  -.93258
L=0   COMPONENT
 2
    0       6.60488    2.03649
    2       18.24092  27.86279

In your case it's because PM3 tries read pseudo potentials every time
it is executed, so you must "remember" PM3 that there isn't pseudo
potentials. Leave more than 2 blank lines at the end of the input and
try again (I guess).

Ata.

--
 Ataualpa Albert Carmo Braga            [email-masked]
                                        http://www.iqm.unicamp.br

?????????

Yubo,

In my experience, ONIOM has trouble reading pseudopotentials. Although
there might be other ways to do it (and I'd love to hear if anyone
suggests
them), you need to use an IOp to get it to work. With only one QM layer,

you might be able to just add IOP(3/17=8) to your route card. Otherwise,

you'd need to do a non-standard route, where you include the 17=8 option
in
any line that begins with 3/5=7... .

--Steve

Steven Feldgus <[email-masked]>