|
|
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。
|
|
发表于 Post on 2017-2-24 10:22:25
收藏 Add to favorites