CCL: Error in Orca calculations "An error has occurred in the MDCI
module"
- From: Frank Neese <frank.neese-.-cec.mpg.de>
- Subject: CCL: Error in Orca calculations "An error has
occurred in the MDCI module"
- Date: Tue, 17 May 2016 09:34:48 +0200
Sent to CCL by: Frank Neese [frank.neese[#]cec.mpg.de]
Dear Mahmood,
the best is to go to the ORCA forum as recommended by Jim Kress. We
will
need a copy of the output file to see where exactly the problem
occured.
The input file looks alright.
Cheers,
Frank
Am 16.05.16 um 15:18 schrieb Ayyaz Mahmood Ayyazcmc[-]gmail.com:
Sent to CCL by: "Ayyaz Mahmood" [Ayyazcmc.:.gmail.com]
Hi Guys,
I am running single point CCSD(T) calculations with aug-cc-pVQZ basis but
I get the following error "An error has occurred in the MDCI module".
Does anyone happened to resolve this. I would appreciate any help.
Best
The input file is
# calculations for CCSD(T) methods on MP2/TZ geometries
! CCSD(T) aug-cc-pVTZ TightSCF NoMOPrint printbasis
%maxcore 100000
*xyz -1 1
C -0.21219200 -0.31692600 0.00000900
H -0.70903600 0.64657000 -0.00000300
H -0.45251800 -0.87534500 -0.89395000
H -0.45251300 -0.87532000 0.89398500
I 1.89439200 0.05184000 -0.00000100
C -3.41210900 1.27930300 -0.00000900
H -3.56727900 1.74502700 -0.95626100
H -3.56727800 1.74504100 0.95623500
N -3.14333600 -0.03837200 0.00000000
O -2.99406300 -0.66494000 1.10554500
O -2.99406400 -0.66495500 -1.10553600
*
%basis
NewGTO I
S 9
1 5.546500E+03 1.560000E-04
2 8.382140E+02 9.860000E-04
3 1.821870E+02 2.792000E-03
4 3.121230E+01 -4.325100E-02
5 1.953140E+01 2.341340E-01
6 8.240990E+00 -7.509430E-01
7 2.194550E+00 8.829680E-01
8 1.109110E+00 4.620610E-01
9 8.106100E-02 1.102000E-03
S 9
1 5.546500E+03 -7.300000E-05
2 8.382140E+02 -5.080000E-04
3 1.821870E+02 -1.158000E-03
4 3.121230E+01 1.219300E-02
5 1.953140E+01 -8.785400E-02
6 8.240990E+00 3.382000E-01
7 2.194550E+00 -5.765500E-01
8 1.109110E+00 -4.092980E-01
9 8.106100E-02 1.432310E-01
S 1
1 3.746410E-01 1.0000000
S 1
1 1.770800E-01 1.0000000
S 1
1 1.001000E-01 1.0000000
S 1
1 4.120000E-02 1.0000000
P 9
1 1.889880E+02 5.850000E-04
2 2.128680E+01 3.692300E-02
3 1.003960E+01 -2.353240E-01
4 3.451800E+00 3.414830E-01
5 1.974560E+00 5.347880E-01
6 1.024200E+00 2.651410E-01
7 4.494370E-01 2.578700E-02
8 1.866480E-01 5.220000E-04
9 7.348100E-02 6.060000E-04
P 9
1 1.889880E+02 -2.560000E-04
2 2.128680E+01 -1.168200E-02
3 1.003960E+01 8.319200E-02
4 3.451800E+00 -1.569700E-01
5 1.974560E+00 -2.245180E-01
6 1.024200E+00 -1.144510E-01
7 4.494370E-01 3.753560E-01
8 1.866480E-01 5.751360E-01
9 7.348100E-02 2.459170E-01
P 1
1 5.981000E-01 1.0000000
P 1
1 9.618000E-02 1.0000000
P 1
1 3.590000E-02 1.0000000
D 7
1 1.326620E+02 5.720000E-04
2 3.760540E+01 4.402000E-03
3 1.038910E+01 -4.092200E-02
4 6.490170E+00 9.966100E-02
5 3.454510E+00 3.226630E-01
6 1.844130E+00 4.003430E-01
7 9.624780E-01 2.683060E-01
D 1
1 4.728530E-01 1.0000000
D 1
1 1.932000E-01 1.0000000
D 1
1 7.820000E-02 1.0000000
F 1
1 4.064000E-01 1.0000000
F 1
1 1.848000E-01 1.0000000
end
NewECP I
N_core 28
lmax g
s 3
1 40.03337600 49.98964900 2
2 17.30057600 281.00655600 2
3 8.85172000 61.41673900 2
p 4
1 15.72014100 67.41623900 2
2 15.20822200 134.80769600 2
3 8.29418600 14.56654800 2
4 7.75394900 28.96842200 2
d 4
1 13.81775100 35.53875600 2
2 13.58780500 53.33975900 2
3 6.94763000 9.71646600 2
4 6.96009900 14.97750000 2
f 4
1 18.52295000 -20.17661800 2
2 18.25103500 -26.08807700 2
3 7.55790100 -0.22043400 2
4 7.59740400 -0.22164600 2
g 1
1 1.00000000 0.00000000 2
end
end>
--
-------------------------------------------------------------------------
Prof. Dr. Frank Neese
- Director -
Max-Planck Institute for Chemical Energy Conversion
Stiftstr. 34-36
D-45470 Mülheim an der Ruhr
Germany
E-Mail: Frank.Neese/./cec.mpg.de
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