From owner-chemistry ":at:" ccl.net Tue May 17 03:36:01 2016 From: "Frank Neese frank.neese],[cec.mpg.de" To: CCL Subject: CCL: Error in Orca calculations "An error has occurred in the MDCI module" Message-Id: <-52208-160517033458-30025-S+PIY2peb25jZ1co16BHxA(a)server.ccl.net> X-Original-From: Frank Neese Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-15"; format=flowed Date: Tue, 17 May 2016 09:34:48 +0200 MIME-Version: 1.0 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 -------------------------------------------------------------------------