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标题: 计算D张量出错 [打印本页]

作者
Author: dcckin 时间: 2017-2-24 10:22
标题: 计算D张量出错
各位老师，计算一个分子的EPR和零场分裂常数时出错，求帮忙看看是怎么回事。
! B3P86 6-311g opt TightSCF VerySlowConv LSHIFT KDIIS scfconv6 xyzfile SmallPrint  Pal3
%geom
optimizeHydrogens true # do not constrain any hydrogen position
end
%scf
maxiter 200
end
* xyz 0 3
O                6.92972986 6.84678195 1.65175366
O                4.88170357 6.84678195 4.71093379
O                7.04699273 9.60656770 1.87572026
O                4.76444071 9.60656770 4.48696719
Cu                4.60156038 8.12024666 3.21506597
Cu                7.20987305 8.12024666 3.14762148
O                4.82061231 9.40453785 1.71283546
O                6.99082112 9.40453785 4.64985199
O                4.71223656 6.63508560 1.94189221
O                7.09919687 6.63508560 4.42079524
O                2.47811710 8.31415665 3.28950941
O                9.33331633 8.31415665 3.07317804
C                5.80675640 6.34315730 1.36925034
C                6.00467703 6.34315730 4.99343712
N                1.76057094 6.47752165 2.22312300
N                10.05086249 6.47752165 4.13956446
H                2.57806538 6.22619265 2.01697192
H                9.23336805 6.22619265 4.34571553
H                1.07403237 5.98743010 1.97243311
H                10.73740106 5.98743010 4.39025434
C                1.56446028 7.58240260 2.90647563
C                10.24697315 7.58240260 3.45621183
C                5.75049041 5.29820865 0.28250332
C                6.06094302 5.29820865 6.08018413
H                5.17309009 4.46308566 0.62025836
H                6.13791387 4.40985730 5.67424467
H                6.83784548 5.46447245 6.65282600
H                5.24363101 5.34267455 6.61719495
C                0.13372473 7.97486250 3.20552194
C                11.67770870 7.97486250 3.15716552
H                -0.08120291 8.81101475 2.74231829
H                11.89263634 8.81101475 3.62036916
H                -0.47115885 7.26630805 2.89884040
H                12.28259228 7.26630805 3.46384705
H                0.02434543 8.10052700 4.17137790
H                11.78708800 8.10052700 2.19130956
C                5.91867537 9.91106245 1.36288765
C                5.89275806 9.91106245 4.99979980
C                5.91181686 10.93861140 0.27359556
C                5.89961657 10.93861140 6.08909189
H                4.97709986 11.45933993 0.28037232
H                6.75546457 11.41516985 6.08272921
H                6.70878995 11.63421571 0.43443255
H                5.17015113 11.57563375 5.94275008
H                5.77920147 10.49685235 6.95568993
H                5.29567042 5.71632105 -0.59112176
H                6.74280514 4.97410901 0.04761844
H                6.04466014 10.45649454 -0.67235158
*
%eprnmr gtensor 1
Dtensor ssandso
      end

输出文件
The g-matrix:
            2.0361625 0.0081517 -0.0266269
            0.0103914 2.0007320 0.0087009
         -0.0264986 0.0120618 2.0726891

gel       2.0023193 2.0023193 2.0023193
gRMC       -0.0007831 -0.0007831 -0.0007831
gDSO(tot) 0.0007094 0.0008691 0.0007088
gPSO(tot) -0.0078803 0.0258679 0.0847002
         ---------- ---------- ----------
g(tot)    1.9943660 2.0282734 2.0869462 iso=  2.0365285
Delta-g    -0.0079532 0.0259541 0.0846269 iso=  0.0342092
Orientation:
  X       -0.3526418 0.8180702 0.4543180
  Y          0.9044762 0.4224700 -0.0586682
  Z       -0.2399304 0.3902309 -0.8889056

Notes:  (1) The principal values are square roots of the eigenvalues of gT*g
      (2) Orientations are eigenvectors of gT*g
      (3) Individual contributions are projections of the full matrices onto the eigenvectors of gT*g

         ************************************************************
         *             Shut down parallel processing             *
         ************************************************************

Timings for individual modules:

Sum of individual times       ... 22389.443 sec (= 373.157 min)
GTO integral calculation       ...    124.772 sec (= 2.080 min) 0.6 %
Spin-Orbit-Coupling Matrices ...       0.031 sec (= 0.001 min) 0.0 %
SCF iterations                ... 19864.652 sec (= 331.078 min)  88.7 %
SCF-level EPR/NMR calculation ...    366.367 sec (= 6.106 min) 1.6 %
SCF Gradient evaluation       ...    1891.334 sec (=  31.522 min) 8.4 %
Geometry relaxation          ...    142.287 sec (= 2.371 min) 0.6 %
                           ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 6 hours 13 minutes 49 seconds 812 msec

结构优化可以正常结束，g也能将就算好，就是在算D张量：SO贡献时出错。请各位大神指点迷津。

作者
Author: ggdh 时间: 2017-2-25 16:01
你这个基组用得太奇怪了。6-311g。。参考http://sobereva.com/336
不过IGLO 和EPR基组好像不支持Cu，
算这个建议用cc_pCVDZ 或者cc_pCVTZ

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