计算化学公社

标题: ORCA结构收敛的问题 [打印本页]

作者
Author: shaofeng 时间: 2017-6-5 16:50
标题: ORCA结构收敛的问题
ORCA算了一个分子的结构，能量变化如下图，始终无法收敛。请教大牛如何才能收敛的比较快。这个结构先用Def2-svp基组预优化通过了。输入文件如下

! bhandhlyp D3BJ Opt UHF NODIIS KDIIS SlowConv NOUSESYM RIJCOSX  GRID4 # NORMALPRINT Freq  Grid5 FinalGrid6 CPCM(water) TightSCF
! def2-TZVP Def2/J Def2-TZVP/C GCP(dft/TZ) pdbfile xyzfile # Def2-SVP Def2-SVP/J Def2-TZVP/C
%maxcore 2000
%scf
MaxIter 200
end
%pal
nprocs 14
end
* xyz 0 21
  H 7.72619091604873    9.73288816489690    3.52582414644217
  O 6.72777454091237    11.84953968493764    6.29363517097789
  O 6.47814114960507    9.04503174488498    6.24771526526639
  O 7.14013976575998    10.43191711608849    3.90096156297656
  As  7.36380485590058    10.47929060882714    5.63714294047840
  H 11.70019860889127    8.24857908869374    6.20528247540527
  H 12.94284014627881    8.73682453596673    5.31357600245536
  H 14.49917482424025    4.69179995081266    7.11916344503736
  H 14.76695048743914    5.25349024535719    5.69430602661430
  H 7.62533915853505    8.54548525411622    7.69615117796320
  H 8.73608637130253    7.90303205104071    8.77383479393670
  H 7.72155548559210    12.04718976323947    7.51738757965639
  H 9.20716106083269    12.60581229959023    7.80516544010660
  H 14.14364138335375    6.01407015382787    9.10507725164817
  H 11.15065584879689    11.31957097451376    6.12913538540979
  H 11.96987795925204    11.58303193902669    7.46540316447919
  H 9.59723802909323    10.63482783193402    10.33282552407376
  H 11.29208495802490    9.26152758256553    10.13490829066643
  O 9.71302110617575    6.83038036051093    9.01955923757910
  O 10.94176406296219    8.74711346905826    7.48455269104445
  O 12.43692034125939    6.51119897230338    8.18943191934785
  O 11.85416482185743    8.37256528992902    10.10107561185673
  O 13.56875114761712    11.35669968431104    7.89234930750962
  O 13.95794523305979    8.89950009968323    7.77210653111027
  O 8.95912672332612    10.09137190294132    5.99242727652646
  O 13.67241765379441    10.23792075250853    5.66891743519771
  O 11.03509876595660    11.61732566622633    7.06171977963452
  O 12.45767152816342    7.89221359385950    5.59011102510317
  O 14.02735157739382    4.89431501997108    6.26653294955365
  O 10.27154178445527    10.32672967027485    9.68749180977967
  O 8.20796644258208    8.79022491736847    8.46720179139770
  O 8.53522195321203    11.97537946760668    8.16022147403490
  Fe  13.77677603989892    6.99383021528338    6.85575998217187
  Fe  9.66627099431242    10.14135573107666    7.89551215620799
  As  11.18763301846517    7.53634980471203    8.73673018946321
  S 14.19493336774088    10.24361124270333    7.05792449596785
  H 17.72013925742536    8.59499157571099    6.85568853651901
  H 18.18638007965504    8.67405810011978    5.23854096931315
  H 19.32431001179747    4.36770693999459    6.13939580343598
  H 19.27847974317699    5.45850590648515    4.94985121151595
  H 14.68194532107006    9.13234855998189    9.30204350265489
  H 15.92866524436685    8.55702245421870    10.13880364971458
  H 14.69432850055361    12.01923408967308    8.84649862099863
  H 15.95605744077176    13.02009107453645    8.84582521213988
  H 21.26474460150556    6.11554757997994    8.14770867734414
  H 15.73445954044848    6.43697866165457    9.03593473998032
  H 17.05958904258955    11.71465237157090    6.80166342129573
  H 18.65125339760933    11.74218069852053    7.07421427318232
  H 17.37947317252961    10.85483794489405    11.31737748613347
  H 18.85487080511552    9.46842700279113    10.65781707071062
  H 19.87147141686797    8.29978194244443    4.22601515539560
  H 16.17504732795491    7.42544211550736    5.75179007301646
  O 16.88754074924302    7.13529733726109    9.93229763198606
  O 17.85430541014857    9.07574298717300    8.21507064787781
  O 19.25413466441233    6.73006129081356    8.37066182735125
  O 19.30112171472306    8.51790196631156    10.50913904398799
  O 19.88081585526667    11.42786629985948    6.25185676772486
  O 20.71477116179028    8.69995571853659    6.69470130473207
  O 15.71208118076042    10.47323310849955    7.08826566701967
  O 19.59350532919978    9.36334748591237    4.31676627824297
  O 17.72081106849824    11.93563258395136    7.51348205658756
  O 17.90708100739645    8.03081761359908    5.96664953862673
  O 18.90051099604544    5.20783319597829    5.85497723486703
  O 17.88461882940759    10.63452254813437    10.50038103328178
  O 14.93855282298618    6.06044604367947    8.50929786160346
  O 15.46458711446498    9.42858216779084    9.87901485873160
  O 15.59532360897043    12.22765952900700    9.30835418908874
  O 15.23293230120306    7.10524218199788    5.76035838680167
  Fe  19.67523564022342    7.08400722303752    6.53339022561825
  Fe  16.88313875410231    10.62132137210128    8.89473468839705
  As  18.29517550941668    7.79427830928537    9.32132737581498
  As  20.51012632584836    10.04164207451441    5.63648902485994
  H 22.01396123623952    7.11938220809980    7.21977656725961
  H 21.08792595930584    6.77678749534778    4.31597517866037
  O 22.12429953058263    10.32064187987786    5.02455312226123
  O 21.58992716110732    6.22127700069179    7.21451055860159
  O 20.14654019909495    6.93810735030712    4.55460482225834
  H 5.59460316180820    9.33560399195720    6.58048878292619
  H 22.33372569222404    11.28500716754290    5.03258561439983
*

作者
Author: liyuanhe211 时间: 2017-6-5 16:57
为什么要把更高的Grid注释掉呢？

作者
Author: shaofeng 时间: 2017-6-5 17:48
更高的grid也试过，没有作用，就降回来了

作者
Author: ChrisZheng 时间: 2017-6-5 17:54
“TightSCF”也被注释掉了

作者
Author: teller3531 时间: 2017-6-5 19:48
加的关键词太多了，orca有一节专门讲不收敛怎么处理，一般都能搞定，顺便问一下后面这个能量收敛图是什么软件打开的。

作者
Author: liyuanhe211 时间: 2017-6-5 20:09

teller3531 发表于 2017-6-5 19:48
加的关键词太多了，orca有一节专门讲不收敛怎么处理，一般都能搞定，顺便问一下后面这个能量收敛图是什么软 ...

Gabedit

作者
Author: 冰释之川 时间: 2017-6-5 20:34

liyuanhe211 发表于 2017-6-5 20:09
Gabedit

丑的不要不要的，还不如用chemcraft查看opt收敛图

作者
Author: shaofeng 时间: 2017-6-5 20:42
丑是丑啊，用起来比chemcraft方便些，没办法啊，穷人都这样。我就是按专门讲收敛的那节做的，小的基组是收敛了，不过到def2-tzvp就不收敛了。用gaussian已经收敛了，只是gaussian对于def2-tzvp不能加D3bj，没有参数。请见下图。

作者
Author: liyuanhe211 时间: 2017-6-5 22:15

shaofeng 发表于 2017-6-5 20:42
丑是丑啊，用起来比chemcraft方便些，没办法啊，穷人都这样。我就是按专门讲收敛的那节做的，小的基组是收 ...

DFT-D的参数与基组无关，故不存在“对于def2-tzvp不能加D3BJ”的说法

作者
Author: shaofeng 时间: 2017-6-6 08:00
gaussian里加EmpiricalDispersion=GD3BJ试过了，报错，说没有S8参数。可能gaussian没有内置这些参数，需要查文献或者其他方法获得，但是没找到。

作者
Author: shaofeng 时间: 2017-6-6 08:01
纠正一下，不是对def2-tzvp基组没有参数，是对bhandhylp杂化泛函没有参数。

欢迎光临计算化学公社 (http://bbs.keinsci.com/)