CCL: Error in Orca calculations "An error has occurred in the MDCI module"



 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>
 
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 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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