sobereva 发表于 2018-4-3 17:54 好的 谢谢老师 |
bomsaude 发表于 2018-4-3 17:42 好的 非常感谢 |
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已测试，把p补上去之后，任务可以正常跑 另注意6L说的单位问题 |
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没算过这样的体系，但从这文件没看出错误提示，请检查以下内容： 1 "Old" integral transformation used (limited to max 255 basis functions)，这个提示和你的计算有关吗？ 2 ECP=stuttgart_rsc_1997_ec中p都没了？mol文件中也是这样吗？ 3 分子坐标单位是bohr吗？不是的话，在mol中应该指明单位。 等等。。。。。。 |
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Charge=77.0 Atoms=1 basis=stuttgart_rsc_1997_ecp ECP=stuttgart_rsc_1997_ec 这一行末尾少了个p |
sobereva 发表于 2018-4-3 15:32 老师，计算出来的log文件除了dal文件和mol文件的一些信息，就只有截图里面的信息了，完整log文件信息如下。不知道什么原因，就只是计算到这里了。 ************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON 2015.0 ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, J. Cukras, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, M. Kaminski, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, ---------------------------------------------------------------------------- Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Anders Osted, Copenhagen University, Denmark (QM/MM) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) -------------------------------------------------------------------------------- Date and time (Linux) : Tue Apr 3 15:06:11 2018 Host name : localhost.localdomain * Work memory size : 1536000000 = 11.444 gigabytes. * Directories for basis set searches: 1) /home/wangxin/yx/Co-tpa 2) /usr/local/dalton/basis Compilation information ----------------------- Who compiled | wangxin Host | localhost.localdomain System | Linux-2.6.32-431.el6.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | OFF MPI | ON Fortran compiler | /usr/local/bin/mpif90 Fortran compiler version | GNU Fortran (GCC) 4.4.7 20120313 (Red Hat 4.4.7-4) C compiler | /usr/local/bin/mpicc C compiler version | gcc (GCC) 4.4.7 20120313 (Red Hat 4.4.7-4) C++ compiler | /usr/local/bin/mpicxx C++ compiler version | unknown BLAS | /opt/intel/mkl/lib/intel64/libmkl_gf_lp64.so;/opt/ | intel/mkl/lib/intel64/libmkl_sequential.so;/opt/in | tel/mkl/lib/intel64/libmkl_core.so;/usr/lib64/libp | thread.so;/usr/lib64/libm.so LAPACK | /opt/intel/mkl/lib/intel64/libmkl_lapack95_lp64.a; | /opt/intel/mkl/lib/intel64/libmkl_gf_lp64.so Static linking | OFF Last Git revision | d34efb170c481236ad60c789dea90a4c857c6bab Configuration time | 2017-09-19 18:25:44.336195 * MPI run using 8 processes. Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN RESPONSE **WAVEFUNCTION .DFT B3LYP *SCF INPUT .THRESHOLD 1.0D-6 **RESPONSE *QUADRATIC .DIPLEN .TWO-PHOTON .ROOTS 5 **END OF DALTON INPUT Content of the .mol file ---------------------------- ATOMBASIS Atomtypes=5 Charge=+1 Nosymm Charge=77.0 Atoms=1 basis=stuttgart_rsc_1997_ecp ECP=stuttgart_rsc_1997_ec Ir01 -2.125942 -0.591484 -0.007559 Charge=9.0 Atoms=4 basis=6-31G* F001 -2.481210 7.679847 5.525559 F002 -6.716087 8.273221 -2.169406 F003 -10.055233 -2.821361 5.971535 F004 -11.349695 -3.068915 -2.732544 Charge=7.0 Atoms=5 basis=6-31G* N001 2.012558 -0.251334 -1.096041 N002 -0.757780 -4.469202 -0.340151 N003 -0.899510 0.003779 3.647171 N004 -3.624495 -0.939194 -3.573472 N005 5.735319 -2.137280 -0.559359 Charge=6.0 Atoms=48 basis=6-31G* C001 3.879608 1.549575 -1.215094 C002 -3.276785 2.997106 0.496998 C003 1.757445 -4.820691 -0.670853 C004 6.219089 0.419519 -0.806913 C005 3.686856 4.185743 -1.833034 C006 3.182299 -2.458534 -0.755890 C007 1.419184 5.283674 -2.658845 C008 -5.671068 -1.519340 0.895730 C009 2.759000 -7.245210 -0.984547 C010 8.534003 1.825475 -0.602823 C011 -2.528454 4.078029 2.836479 C012 5.935630 5.644612 -1.723430 C013 0.179524 -1.778232 5.094702 C014 -1.198086 2.398062 4.556130 C015 1.145174 -9.314460 -0.935414 C016 -4.739433 4.437077 -1.160292 C017 -2.299797 -0.544241 -5.701304 C018 10.890492 0.759670 0.035905 C019 -1.428633 -8.932735 -0.583925 C020 -10.769549 -2.961201 1.617606 C021 7.547566 -4.091257 -0.098266 C022 -7.275446 -1.938859 -1.218873 C023 8.341251 4.482430 -1.011003 C024 1.307690 7.812128 -3.290013 C025 -6.117043 -1.585480 -3.692525 C026 10.550341 5.935630 -0.725655 C027 -4.590145 8.046454 1.696974 C028 -2.297907 -6.474202 -0.304246 C029 -3.193637 6.589475 3.352374 C030 -5.353594 6.910728 -0.542351 C031 1.065806 -1.298242 7.505992 C032 5.756106 8.218419 -2.384834 C033 7.876379 -4.990767 2.352709 C034 13.016434 2.250664 0.279679 C035 12.842579 4.858486 -0.100155 C036 3.494104 9.288004 -3.135056 C037 -6.642387 -1.827365 3.327808 C038 8.947853 -5.058797 -2.108934 C039 -9.151944 -2.534123 3.639613 C040 -9.788781 -2.647506 -0.782347 C041 0.825810 1.148953 8.450855 C042 -3.369382 -0.754001 -8.076689 C043 10.699629 -6.965531 -1.647841 C044 -7.288674 -1.825475 -6.052793 C045 -0.308025 2.991436 6.980648 C046 9.631934 -6.901280 2.793015 C047 11.039780 -7.887717 0.797464 C048 -5.914843 -1.405956 -8.242985 Charge=1.0 Atoms=29 basis=6-31G* H001 -0.251334 4.113934 -2.794905 H002 4.762110 -7.513551 -1.292573 H003 0.291018 -3.649061 4.267002 H004 1.902954 -11.204186 -1.184858 H005 -5.404617 3.690635 -2.951752 H006 -0.332592 -0.035905 -5.434852 H007 11.054898 -1.250999 0.374166 H008 -2.755221 -10.495539 -0.534792 H009 -12.721636 -3.507332 1.899175 H010 -0.464873 8.634159 -3.917402 H011 10.470973 7.967085 -0.978878 H012 -5.079584 9.983423 2.144839 H013 -4.285899 -6.060352 -0.028346 H014 1.901064 -2.810023 8.611482 H015 7.422844 9.407057 -2.352709 H016 6.780337 -4.181964 3.887167 H017 14.811673 1.392728 0.782347 H018 14.503648 6.047124 0.105825 H019 3.433632 11.277886 -3.637723 H020 -5.499103 -1.506112 4.998326 H021 8.668174 -4.308576 -3.998660 H022 1.502332 1.613826 10.333023 H023 -2.231767 -0.406291 -9.745318 H024 11.805119 -7.727090 -3.201196 H025 -9.265327 -2.328143 -6.143500 H026 -0.531013 4.894391 7.689296 H027 9.907834 -7.611817 4.697859 H028 12.411721 -9.373042 1.147064 H029 -6.829470 -1.583591 -10.072240 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 Parallel calculation using MPI AO-direct calculation (in sections where implemented) HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) Dynamic molecular response properties section will be executed (RESPONSE module) -------------------------------------------------------------------------------- |
| 你贴的log的截图里没有任何报错信息 |
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