ORCA输入文件编写学习

ORCA的输入文件结构

! HF def2-TZVP
%scf
convergence tight
end
* xyz 0 1
C 0.0 0.0 0.0
O 0.0 0.0 1.13
*

任何后缀的名字都可以作为ORCA的输入文件，不过是要以 ! 为开头，每个 ! 开头的信息都作为一个输入文件的块，即ORCA可以在一个输入文件里边输入多个输入信息块。

! 开头的行是ORCA输入文件的关键词行，可以同时书写多个关键词

• 关键词行书写：! {计算方法(HF/DFT等等)} {基组以及是否采用辅助基组} {其他关键词功能}

注释行可以采用 #

关于可选项的输入信息要用 % 和 end来构成对子

**包裹起来的行意思如下

• xyz: 表示采用笛卡尔坐标系（绝对坐标），单位为埃
• xyz 后第一个数字为体系带电荷数
• xyz 后第二个数字为电子自旋多重态 #关于这个概念我还不太熟悉，其值为电荷数+1
• xyz 下边的数据就是：第一列（元素符号，按顺序排列）；第二三四列分别为XYZ方向上的坐标

一个用 Multiwfn 软件生成的计算输入文件

! B3LYP D3 def2-TZVP def2/J RIJCOSX noautostart miniprint nopop
%maxcore 1000
%pal nprocs  8 end
* xyz   0   1
O     -1.37548344   -2.59568210    3.76649278
O     -0.37284181   -0.53046048    3.88404017
O      2.33018904    0.52315262    1.79968343
O      0.28422722    2.51364160   -0.24838751
O      2.38703962    3.30048086    0.28605469
O      3.92724184    1.96770296   -2.72616552
O      2.21918784   -1.06738597   -2.03383435
O      4.20925792   -1.24590243   -3.16160134
O      1.76222631   -1.21942051   -5.85160713
O      1.03636266    3.10959237   -3.70845943
O      0.24867862    0.96659065   -3.88287855
O     -2.55862883   -0.09063552   -1.93608234
O     -0.32811338   -2.38907278    0.23442633
O     -2.54779023   -2.72291750   -0.30313939
O     -4.07572675   -1.34477269    2.68350323
O     -2.38687334    1.59487721    2.03010594
O     -4.41715544    1.78682252    3.07838582
O     -1.87942979    1.87797827    5.67657849
N     -3.05888318    0.12476474    4.75158652
H     -3.72178953   -0.21125335    4.04006619
N      0.43489572    1.54886679    2.54336054
H     -0.53569855    1.45848974    2.83998684
N      3.59518719    1.08666397   -0.63886161
H      3.15081562    1.12346685    0.29022526
N      2.89748216    0.47921313   -4.77772488
H      3.56016915    0.77721491   -4.05100642
N     -0.57920933   -1.09575942   -2.50214201
H      0.41077767   -0.97688131   -2.72420135
N     -3.75489311   -0.54447894    0.56898599
H     -3.33164310   -0.62180762   -0.36855379
C     -2.19550379   -0.89756085    5.36807228
H     -1.56003291   -0.35812913    6.07658909
C     -3.02097535   -2.00579087    6.05121314
H     -3.58415703   -2.51464007    5.26097143
C     -2.08701664   -3.01988913    6.74860808
H     -1.48165301   -2.51505992    7.51209236
H     -1.42713420   -3.49784974    6.02126909
H     -2.67945428   -3.79768563    7.24234628
C     -3.99961699   -1.39407189    7.07459439
H     -4.67258336   -0.67799115    6.59542312
H     -3.44583150   -0.87470603    7.86654972
H     -4.59996686   -2.18554432    7.53613058
C     -1.30136040   -1.47009514    4.26089064
C      0.64351802   -0.88059200    2.84868942
H      0.14704343   -1.37218185    2.00572604
C      1.78657871   -1.78128773    3.38350234
H      2.66462858   -1.45967216    2.81486931
C      1.54573703   -3.28001422    3.09496497
H      0.69229491   -3.65109237    3.66359306
H      2.43947679   -3.85649702    3.35990337
H      1.32909628   -3.42719637    2.03097135
C      2.05512032   -1.51314331    4.87775667
H      2.19965512   -0.44457513    5.06900431
H      2.95667318   -2.04911463    5.19288422
H      1.21952255   -1.86234750    5.49204723
C      1.20344165    0.46283327    2.36688671
C      0.93562024    2.85762161    2.10082992
H      1.91969474    3.03838032    2.53719818
C     -0.04942104    3.98468810    2.50545159
H     -1.03667570    3.68089702    2.13866314
C      0.36593462    5.31412918    1.83473391
H      0.28014901    5.26029167    0.74411069
H      1.40147777    5.56468978    2.09190384
H     -0.28286789    6.12296981    2.18573423
C     -0.08360872    4.14870550    4.04144908
H     -0.71901285    5.00456860    4.30095948
H      0.92623181    4.35705357    4.41639641
H     -0.48181880    3.27107474    4.55847392
C      1.11664816    2.84173931    0.58681249
C      2.77694163    3.35911356   -1.13749937
H      1.89191893    3.45864937   -1.77060131
C      3.71896720    4.55263225   -1.30196966
H      4.10943559    4.54368193   -2.32194878
H      4.54650678    4.47388805   -0.59153680
H      3.17933692    5.48595270   -1.12274120
C      3.47879831    2.06860294   -1.55082671
C      4.28181481   -0.15143025   -1.04640182
H      5.23331780    0.09915421   -1.51981373
C      4.50852593   -1.08923055    0.16692241
H      3.52297967   -1.30688402    0.58912788
C      5.36256347   -0.38726382    1.24472426
H      6.30837970   -0.03311968    0.81745840
H      5.59270210   -1.09783770    2.04690608
H      4.81871223    0.45087956    1.68373717
C      5.19421332   -2.39231525   -0.29698658
H      6.17958456   -2.17044819   -0.72437919
H      4.60552764   -2.92062198   -1.05366810
H      5.33214189   -3.06212203    0.55770918
C      3.42763640   -0.85400431   -2.09625551
C      3.49035185   -1.85197215   -4.30669403
H      2.80790521   -2.62124646   -3.93790694
C      4.55130667   -2.48228152   -5.22743355
H      3.99925393   -2.81320017   -6.11580541
C      5.20022577   -3.69657821   -4.53029508
H      5.67669708   -3.37155056   -3.59986016
H      5.96111463   -4.14606918   -5.17687689
H      4.45150155   -4.46198903   -4.29427376
C      5.62045446   -1.44686289   -5.63039374
H      5.16753124   -0.58231874   -6.12346566
H      6.34475926   -1.89826386   -6.31622183
H      6.14511302   -1.09812787   -4.73654885
C      2.62711576   -0.82053522   -5.04553157
C      2.05273438    1.54717539   -5.34024512
H      1.46580667    1.07736486   -6.13605428
C      2.90189534    2.72928112   -5.85440768
H      3.42645457    3.13173408   -4.97982715
C      3.92557679    2.24282503   -6.90060049
H      4.56830917    1.45902487   -6.49323314
H      4.55514238    3.07937775   -7.22294797
H      3.40721267    1.84258570   -7.78098961
C      2.00522192    3.82443761   -6.47542195
H      1.43297106    3.41363976   -7.31704666
H      2.62755415    4.64217120   -6.85527889
H      1.31823448    4.22521589   -5.72881982
C      1.09059901    1.99582251   -4.23261895
C     -0.82599504    1.29884118   -2.89851913
H     -0.37629595    1.82476596   -2.05137908
C     -1.90219891    2.15502230   -3.56560715
H     -1.48576738    3.13591223   -3.80000785
H     -2.74453851    2.26232186   -2.88077407
H     -2.24867905    1.66891324   -4.48207069
C     -1.39370633   -0.03103185   -2.41475452
C     -1.06119800   -2.43236120   -2.12091415
H     -2.05149390   -2.58859010   -2.55159458
C     -0.06649608   -3.51308779   -2.60844904
H      0.91700276   -3.22924015   -2.21573046
C     -0.46394044   -4.89499652   -2.04269275
H     -0.40154975   -4.91082585   -0.94935000
H      0.21136401   -5.66391171   -2.43185550
H     -1.48656081   -5.15230897   -2.34348993
C     -0.02850412   -3.55845981   -4.15295215
H      0.62799756   -4.37546040   -4.47649320
H      0.34154179   -2.63519852   -4.60847768
H     -1.03299153   -3.76447869   -4.54324302
C     -1.21819944   -2.49892155   -0.60301122
C     -2.94657656   -2.80102664    1.12180882
H     -2.05733464   -2.90620515    1.74708648
C     -3.85516481   -4.04171857    1.25761579
H     -3.25993173   -4.87380614    0.85933032
C     -4.17955189   -4.32716254    2.73989340
H     -4.67364923   -5.30035135    2.83090142
H     -4.83450791   -3.54653675    3.13083809
H     -3.26399319   -4.32438303    3.33953071
C     -5.12758550   -3.89012433    0.40076074
H     -4.85931702   -3.64492119   -0.63084902
H     -5.76160589   -3.09142821    0.80286692
H     -5.70412237   -4.82127673    0.40789486
C     -3.63906287   -1.50156032    1.50855528
C     -4.42766658    0.70604322    0.95893145
H     -5.39801982    0.47640760    1.40468073
C     -4.60710819    1.65074484   -0.25683009
H     -3.61185196    1.82668506   -0.67649280
C     -5.48338096    0.98085435   -1.33777798
H     -6.44041712    0.65637323   -0.91213465
H     -4.96413848    0.12914134   -1.77955538
H     -5.69033013    1.70141075   -2.13748971
C     -5.24048057    2.98226608    0.20150516
H     -6.22529348    2.80013789    0.64758317
H     -5.36909531    3.64569102   -0.65966578
H     -4.62034445    3.49942945    0.94077839
C     -3.59859430    1.39051819    2.04176295
C     -3.73794489    2.41445353    4.23524415
H     -3.14090725    3.26413984    3.90046676
C     -4.85580528    2.84584370    5.18629336
H     -4.40955698    3.30003521    6.07520211
H     -5.43991637    1.96997598    5.48053288
H     -5.51375059    3.56761559    4.69517222
C     -2.78528441    1.43850402    4.93978559
 *

• 常用的块和关键词

  • 计算方法

    • HF
    • DFT

  • 运算类型

    • SP # 单点能量计算
    • OPT # 几何结构优化
    • NUMFREQ # 数值频率计算

  • 基组/辅助基组

  • SCF收敛策略

  • 积分格点精度(GRIDn,(n=0-7)) 默认是grid=2

  • 输出控制

    • nopop: 关闭一切不必要的主流分析输出
    • miniprint: 最少的文件输出

  • 计算判断

    • noautostart: 不要以文件夹内相同名字的 .gbw 后缀的文件开始计算

  • 运算资源分配

    • maxcore 1000 # 每个核分配给1000 MB的内存
    • pal nprocs 8 # 分配8个核心计算

注：ORCA的内存控制不是太好，会发生爆内存的情况，如果要计算的体系很大，建议内存设置不要超过最大内存的85%，以防爆内存调用速度极慢的SWAP储存，这样会显著降低计算效率。