CCL: reguiring about semiempirical ZINDO_2 optimization by ORCA
- From: Jozsef Csontos <jcsontos.lists**gmail.com>
- Subject: CCL: reguiring about semiempirical ZINDO_2 optimization by
ORCA
- Date: Thu, 02 Oct 2008 15:17:15 +0200
Sent to CCL by: Jozsef Csontos [jcsontos.lists . gmail.com]
Hi,
your method section is confusing (you mixed two different syntaxes,
%method with !), I guess, you started a dft optimization with the
default functional and basis set (! RKS opt TightSCF).
Try this header section:
%METHOD
METHOD INDO
VERSION ZINDO_2
RUNTYP OPT
END
%SCF
CONVERGENCE TIGHTSCF
END
%OUTPUT
PRINTLEVEL SMALLPRINT
END
Best,
Jozsef
Yi-Wen Dong typ2469[#]163.com wrote:
> Sent to CCL by: "Yi-Wen Dong" [typ2469-*-163.com]
> Dear all,
>
> I am trying to optimize a Zn(II) complex in semiempirical ZINDO_2
> using ORCA program. The input file employed is as follows. It is
time-consuming and hard to converge, which is unusual for semiempirical level. I
doubt that the input file may not be a good one for semiempirical optimization
calculation for Zn(II) complexes. Any comments and example files are welcomed
and appreciated for this. Thank you very much.
>
>
> %method
> Method INDO
> # for Method=INDO
> Version ZINDO_2
> end
> #
> # Test redundant internal optimization
> #
> ! RKS Opt TightSCF SmallPrint
>
> * xyz 0 1
> Zn 2.954000 -0.157000 -0.668000
> O 4.690945 -0.089587 0.432732
> O 1.498537 1.061171 0.148638
> N 2.196434 -2.051544 -0.558141
> N 0.507433 -3.562822 -0.243598
> C 5.380947 1.037255 0.524285
> C 4.809895 2.299576 0.217580
> C 5.575389 3.454637 0.290972
> C 6.910942 3.400417 0.691363
> C 7.474211 2.166162 1.021397
> C 6.735879 0.993472 0.938353
> C 1.101041 0.907342 1.388368
> C 1.829318 0.143938 2.350408
> C 1.359739 0.012389 3.639152
> C 0.173906 0.649671 4.046736
> C -0.549987 1.394238 3.130000
> C -0.115916 1.517548 1.804175
> C 0.905729 -2.388045 -0.887044
> C 2.655475 -3.042097 0.336454
> C 3.884068 -3.191040 0.998780
> C 4.017493 -4.269308 1.862877
> C 2.978545 -5.193851 2.063818
> C 1.757462 -5.076204 1.414666
> C 1.595448 -4.019756 0.523551
> C -0.722104 -4.288853 -0.426235
> C -0.585728 -5.501562 -1.356240
> C -1.804299 -6.396679 -1.267086
> C -1.861419 -7.185584 0.019714
> N 3.521611 0.528725 -2.522141
> N 5.150204 1.118086 -4.013387
> N -0.434956 3.373051 0.134776
> C 4.715436 0.193636 -3.061602
> C 3.136915 1.743681 -3.139987
> C 2.010326 2.559213 -2.959615
> C 1.921738 3.707865 -3.735450
> C 2.913314 4.059832 -4.667405
> C 4.040254 3.275313 -4.872268
> C 4.157865 2.117298 -4.094512
> C 0.049483 -1.692096 -1.850073
> C -0.913676 2.252467 0.824714
> C 6.261932 0.944782 -4.907701
> C 5.982988 -0.036642 -6.052342
> C 7.219830 -0.272866 -6.887749
> C 7.025252 -1.406963 -7.863511
> C 0.818332 4.053304 0.320492
> C 0.710465 5.321557 1.177320
> C 1.972027 6.154267 1.078567
> C 2.103469 6.866266 -0.247044
> N -3.581137 -0.508028 2.365975
> N -5.129540 -0.899351 4.003495
> C -4.755988 -0.117094 2.910229
> C -3.139220 -1.608284 3.139637
> C -1.991898 -2.408570 3.041310
> C -1.841759 -3.427814 3.971813
> C -2.791829 -3.666592 4.979507
> C -3.935608 -2.890467 5.107625
> C -4.107806 -1.853985 4.183191
> C -6.203045 -0.612751 4.913830
> C -5.894292 0.528627 5.890346
> C -7.098114 0.866792 6.738811
> C -6.884805 2.133539 7.530083
> Zn -3.073751 0.013788 0.412789
> O -4.866505 -0.031152 -0.574219
> O -1.655230 -1.356749 -0.234549
> N -2.202013 1.941951 0.464744
> C -5.612927 -1.127092 -0.538990
> C -5.081833 -2.389822 -0.169979
> C -5.902664 -3.507714 -0.109483
> C -7.256914 -3.417179 -0.435013
> C -7.784020 -2.185402 -0.826191
> C -6.985983 -1.042334 -0.876154
> C -1.205238 -1.150034 -1.448450
> C -1.965331 -0.435377 -2.427318
> C -1.486148 -0.267259 -3.708079
> C -0.251523 -0.816533 -4.094064
> C 0.507562 -1.511890 -3.165420
> C -2.591313 2.918844 -0.480332
> C -3.786553 3.081326 -1.197545
> C -3.856082 4.131557 -2.104293
> C -2.783631 5.017983 -2.300332
> C -1.589074 4.889038 -1.605212
> C -1.482468 3.825989 -0.690780
> H 3.741640 2.348372 -0.059396
> H 5.120709 4.423748 0.036044
> H 7.513317 4.315208 0.748527
> H 8.525947 2.119316 1.341944
> H 7.204647 0.027111 1.173888
> H 2.789126 -0.313062 2.043982
> H 1.921174 -0.596664 4.364639
> H -0.180818 0.554826 5.080490
> H -1.482536 1.888007 3.444493
> H 4.707446 -2.473216 0.838109
> H 4.964269 -4.407479 2.407255
> H 3.141180 -6.033239 2.757166
> H 0.944738 -5.797928 1.572179
> H -1.072433 -4.635409 0.587333
> H -1.494852 -3.582074 -0.848347
> H -0.467692 -5.146913 -2.412817
> H 0.330609 -6.089292 -1.084043
> H -1.786302 -7.114190 -2.129409
> H -2.729901 -5.769556 -1.364982
> H -2.776041 -7.825204 0.031501
> H -0.960599 -7.839206 0.109465
> H -1.894582 -6.497903 0.898304
> H 5.271211 -0.729261 -2.803935
> H 1.228969 2.296172 -2.225422
> H 1.046991 4.366910 -3.616579
> H 2.792069 4.985290 -5.251643
> H 4.810130 3.555628 -5.603227
> H 7.142497 0.569587 -4.311356
> H 6.526276 1.949195 -5.344140
> H 5.621610 -1.009487 -5.623764
> H 5.159911 0.372049 -6.696152
> H 8.086464 -0.502834 -6.212171
> H 7.470862 0.666142 -7.448754
> H 7.955134 -1.553435 -8.463042
> H 6.179235 -1.178121 -8.555087
> H 6.795532 -2.351750 -7.314580
> H 1.216900 4.325465 -0.698871
> H 1.543572 3.337571 0.807594
> H 0.543455 5.033033 2.247332
> H -0.168162 5.933726 0.842115
> H 1.962283 6.919352 1.899078
> H 2.864336 5.492087 1.239392
> H 3.046708 7.462819 -0.264428
> H 1.237042 7.553301 -0.401785
> H 2.131395 6.129468 -1.085065
> H -5.340424 0.754211 2.556108
> H -1.241818 -2.231764 2.251430
> H -0.949788 -4.071653 3.920347
> H -2.623134 -4.492952 5.687363
> H -4.673932 -3.080680 5.897618
> H -7.116579 -0.340142 4.311409
> H -6.427647 -1.546359 5.502984
> H -5.571714 1.433530 5.309174
> H -5.035916 0.229088 6.547938
> H -7.998016 0.983714 6.077875
> H -7.305148 0.016000 7.440807
> H -7.790390 2.352940 8.144309
> H -6.004678 2.019681 8.207456
> H -6.698512 2.991105 6.839702
> H -4.001982 -2.470967 0.049161
> H -5.478066 -4.476261 0.193936
> H -7.902143 -4.302792 -0.385608
> H -8.850638 -2.111338 -1.087003
> H -7.421782 -0.072665 -1.157135
> H -2.953460 -0.027516 -2.135011
> H -2.077233 0.303735 -4.440975
> H 0.112251 -0.693416 -5.122036
> H 1.469630 -1.954176 -3.468091
> H -4.638903 2.395978 -1.047082
> H -4.777085 4.275765 -2.689778
> H -2.896569 5.835791 -3.028353
> H -0.750560 5.581157 -1.761578
> *
>
>
> Best regards,
> Yi-Wen Dong>
>
>
>