Thanks for your reply. I have to inform
you that I have run similar calculation based on B3LYP/LANL2DZ and
6-311G(d,p) without any problem. I have
decided to change the method to MP2. so I have
downloaded the aug-pvdz-pp from EMSL.the basis set has got 2 parts. the second
part is related to the
ECP calculation. the problem
arises whenever I try to add ECP to jobfile. the error was
WANTED AN INTEGER AS INPUT. FOUND AN
END-OF-LINE FOR INPUT. aug-cc-pVDZ
that
changed to
Error termination in NtrErr: NtrErr
Called from FileIO.
when I leave an extra blank
line after molecular specification.
also, it is appear
the
pseudopotential is not used for the Iodine.
thanks in
advance
From: Sergio Manzetti
sergio.manzetti]~[gmx.com <owner-chemistry{=}ccl.net>
To: "Fraser, Alex "
<alex_fraser1984{=}yahoo.com>
Sent: Friday, July 27, 2012 8:42 PM
Subject: CCL: I 0 aug-cc-pVDZ-pp
for iodo-compounds
Alex, there shoud only be one pair of numbers before the
atom line, as:
Not:
0 1 0 1 0 1
C 4.59600000 5.75300000 6.01400000 1
H 4.73300000 6.21900000 5.22200000 1
C 5.35100000 6.08500000 7.12400000 1
But:
0 1
C 4.59600000 5.75300000 6.01400000 1
H 4.73300000 6.21900000 5.22200000 1
C 5.35100000 6.08500000 7.12400000 1
Please send the end of the Log file.
Sergio
-----
Original Message -----
From: Alex
Fraser alex_fraser1984]-[yahoo.com
Sent:
07/27/12 03:21 PM
To: Manzetti,
Sergio
Subject: CCL:
I 0 aug-cc-pVDZ-pp for iodo-compounds
Sent to CCL by: "Alex Fraser" [alex_fraser1984*yahoo.com]
Dear All
I am new in computational chemistry. I would like to run MP2 calculation on some
iodinated organic compounds. I went through literature and found aug-cc-pVDZ-PP
basis set best for iodine, whereas for the rest of the atoms in organic
compounds(aug-cc-pVDZ was applied). the following job file was created but it
does not work. ANY HELP will be much appreciated.
%chk=a.chk
#P MP2/genecp pseudo=read Counterpoise=2 scf=tight Int=grid=ultrafine
0 1 0 1 0 1
C 4.59600000 5.75300000 6.01400000 1
H 4.73300000 6.21900000 5.22200000 1
C 5.35100000 6.08500000 7.12400000 1
H 5.94900000 6.79500000 7.06600000 1
C 4.35500000 4.41900000 8.31000000 1
H 4.27200000 3.90800000 9.08400000 1
C 3.54800000 4.12500000 7.22000000 1
C 2.53100000 3.02400000 7.31200000 1
C 0.87500000 1.85000000 5.88300000 1
C 0.24000000 1.83700000 4.64000000 1
C -0.70200000 0.86700000 4.33000000 1
H -1.09600000 0.85800000 3.48800000 1
C -1.06000000 -0.08100000 5.25700000 1
H -1.70500000 -0.71800000 5.05100000 1
C -0.44800000 -0.08000000 6.50700000 1
H -0.68900000 -0.72000000 7.13800000 1
C 0.51600000 0.86700000 6.82100000 1
H 0.92700000 0.85000000 7.65600000 1
N 3.66500000 4.77500000 6.04200000 1
N 5.24900000 5.41500000 8.28400000 1
N 1.85500000 2.80400000 6.17800000 1
H 2.05500000 3.33100000 5.52900000 1
O 2.37800000 2.42400000 8.36200000 1
I 0.69900000 3.23700000 3.13000000 1
C 3.03100000 0.98500000 -2.37400000 2
H 3.16800000 0.51900000 -3.16600000 2
C 3.78600000 0.65400000 -1.26300000 2
H 4.38400000 -0.05700000 -1.32200000 2
C 2.79000000 2.31900000 -0.07700000 2
H 2.70700000 2.83000000 0.69600000 2
C 1.98300000 2.61300000 -1.16800000 2
C 0.96600000 3.71400000 -1.07500000 2
C -0.69000000 4.88800000 -2.50500000 2
C -1.32500000 4.90100000 -3.74800000 2
C -2.26700000 5.87200000 -4.05800000 2
H -2.66100000 5.88000000 -4.90000000 2
C -2.62500000 6.81900000 -3.13000000 2
H -3.27000000 7.45600000 -3.33700000 2
C -2.01300000 6.81800000 -1.88100000 2
H -2.25400000 7.45800000 -1.25000000 2
C -1.04900000 5.87200000 -1.56700000 2
H -0.63800000 5.88800000 -0.73100000 2
N 2.10000000 1.96300000 -2.34500000 2
N 3.68400000 1.32300000 -0.10400000 2
N 0.29000000 3.93400000 -2.20900000 2
H 0.49000000 3.40700000 -2.85900000 2
O 0.81300000 4.31400000 -0.02500000 2
I -0.86600000 3.50200000 -5.25800000 2
O N C H 0
aug-cc-pVDZ
****
I 0
aug-cc-pVDZ-pp
****
I 0
aug-cc-pVDZ-pp
****
I 0
S 6 1.00
2.449790E+03 4.190000E-04
3.598080E+02 2.240000E-03
1.440580E+01 3.972230E-01
9.076320E+00 -9.322490E-01
2.088100E+00 9.371380E-01
1.034980E+00 3.920860E-01
S 6 1.00
2.449790E+03 1.750000E-04
3.598080E+02 1.057000E-03
1.440580E+01 1.690000E-01
9.076320E+00 -4.217930E-01
2.088100E+00 6.388640E-01
1.034980E+00 3.201150E-01
S 1 1.00
3.162840E-01 1.0000000
S 1 1.00
1.217190E-01 1.0000000
S 1 1.00
4.200000E-02 1.0000000
P 5 1.00
1.953010E+01 5.893400E-02
1.108820E+01 -2.309300E-01
2.715630E+00 6.648010E-01
1.204300E+00 4.506730E-01
3.399450E-01 2.898000E-02
P 5 1.00
1.953010E+01 -1.883600E-02
1.108820E+01 8.000600E-02
2.715630E+00 -3.066520E-01
1.204300E+00 -1.475940E-01
3.399450E-01 6.075060E-01
P 1 1.00
1.108810E-01 1.0000000
P 1 1.00
3.380000E-02 1.0000000
D 5 1.00
4.547650E+01 4.266000E-03
1.319280E+01 -1.362500E-02
4.227410E+00 3.097560E-01
1.942800E+00 5.097720E-01
8.397710E-01 2.974610E-01
D 1 1.00
3.000000E-01 1.0000000
D 1 1.00
1.191000E-01 1.0000000
****
I 0
I-ECP 4 28
g-ul potential
1
2 1.00000000 0.00000000
s-ul potential
3
2 40.03337600 49.98964900
2 17.30057600 281.00655600
2 8.85172000 61.41673900
p-ul potential
4
2 15.72014100 67.41623900
2 15.20822200 134.80769600
2 8.29418600 14.56654800
2 7.75394900 28.96842200
d-ul potential
4
2 13.81775100 35.53875600
2 13.58780500 53.33975900
2 6.94763000 9.71646600
2 6.96009900 14.97750000
f-ul potential
4
2 18.52295000 -20.17661800
2 18.25103500 -26.08807700
2 7.55790100 -0.22043400
2 7.59740400 -0.22164600
-= This is automatically added to each message by the mailing script =-
Sergio Manzetti (M.Sc. Eng.)
Research Scientist
FJORDFORSK
6896 Fresvik
Norway
Tel: +47 484 20 096
www.fjordforsk.no