计算化学公社

标题: ORCA使用WB97M-D3BJ def2-TZVPPD计算571原子体系不收敛 [打印本页]

作者
Author: 非常美丽的巨兔 时间: 2026-2-3 20:17
标题: ORCA使用WB97M-D3BJ def2-TZVPPD计算571原子体系不收敛
本帖最后由非常美丽的巨兔于 2026-2-3 20:18 编辑

! WB97M-D3BJ def2-TZVPPD defgrid3 EnGrad noautostart
%maxcore  22000
%pal nprocs 32 end
%scf
Convergence Tight
ConvForced true
MaxIter 300
end

*xyz 3 1
H    19.50000000 35.21500000 15.37000000
C    19.49800000 34.65700000 16.30400000
H    18.76300000 35.08700000 16.98400000
H    20.48400000 34.70200000 16.76300000
C    19.14500000 33.21600000 16.02400000
O    19.98200000 32.33400000 16.19000000
N    17.91200000 32.97700000 15.57200000
H    17.29600000 33.76800000 15.45400000
C    17.35200000 31.62900000 15.37000000
H    17.25200000 31.14100000 16.33900000
H    16.35800000 31.71500000 14.93100000
C    18.18900000 30.71600000 14.46400000
O    18.26000000 29.51200000 14.69800000
N    18.88900000 31.28700000 13.48100000
H    18.85400000 32.29200000 13.39400000
C    19.81200000 30.58100000 12.57900000
H    19.25000000 29.82700000 12.02700000
C    20.38700000 31.58700000 11.57600000
H    21.10900000 31.08400000 10.93100000
H    19.58300000 31.98600000 10.95600000
O    21.02100000 32.65100000 12.26400000
H    21.82000000 32.91100000 11.75900000
C    20.97000000 29.86300000 13.29000000
O    21.55700000 28.94500000 12.71400000
N    21.30900000 30.24100000 14.53100000
H    20.79300000 31.01600000 14.94100000
C    22.39200000 29.63300000 15.32800000
H    23.16600000 29.25900000 14.65500000
C    23.02100000 30.72300000 16.22100000
H    22.25400000 31.13300000 16.88000000
H    23.79300000 30.26700000 16.84300000
C    23.66700000 31.86700000 15.41200000
H    24.48500000 31.46200000 14.81500000
H    22.93200000 32.31100000 14.74000000
C    24.20600000 32.97000000 16.33500000
H    23.36800000 33.42400000 16.86800000
H    24.89100000 32.52700000 17.06000000
C    24.94400000 34.05000000 15.53300000
H    25.75000000 33.57100000 14.97000000
H    24.25300000 34.50100000 14.81600000
N    25.51300000 35.09100000 16.42300000
H    26.09600000 35.75500000 15.93000000
H    24.79100000 35.63800000 16.88800000
H    26.10400000 34.67100000 17.13700000
C    21.93100000 28.42300000 16.16200000
O    22.77500000 27.71100000 16.72000000
N    20.62200000 28.16900000 16.26200000
H    19.98800000 28.74500000 15.72000000
C    20.04400000 27.02300000 16.97900000
H    20.52700000 26.96800000 17.95200000
C    18.53500000 27.25100000 17.20200000
H    18.04800000 27.29400000 16.22700000
H    18.12700000 26.38600000 17.72800000
C    18.16300000 28.52200000 17.99000000
H    18.54700000 29.40200000 17.47500000
C    16.64200000 28.64300000 18.08100000
H    16.22400000 27.78900000 18.61700000
H    16.37500000 29.56000000 18.60500000
H    16.21500000 28.67900000 17.07800000
C    18.72200000 28.50700000 19.41500000
H    18.38000000 27.61600000 19.94100000
H    19.80900000 28.53000000 19.39300000
H    18.37400000 29.38900000 19.95200000
C    20.27800000 25.68300000 16.24300000
O    20.28100000 25.65800000 15.01300000
N    20.45000000 24.55700000 16.96400000
C    20.61900000 24.46300000 18.40800000
H    19.79200000 24.94000000 18.93300000
H    21.56000000 24.92900000 18.69400000
C    20.66900000 22.97000000 18.74200000
H    19.67700000 22.62000000 19.02900000
H    21.39000000 22.76500000 19.53100000
C    21.08200000 22.32100000 17.42000000
H    20.74800000 21.28400000 17.35500000
H    22.16600000 22.37800000 17.31000000
C    20.41400000 23.21900000 16.37300000
H    20.99100000 23.20400000 15.44900000
C    18.96500000 22.76000000 16.09500000
O    18.04400000 23.18000000 16.80500000
N    18.73000000 21.85400000 15.12500000
C    19.69600000 21.26700000 14.20500000
H    20.64500000 21.04900000 14.69700000
H    19.85200000 21.94600000 13.36600000
C    19.06300000 19.96400000 13.70800000
H    19.33100000 19.14800000 14.37900000
H    19.35900000 19.73300000 12.68500000
C    17.56400000 20.23300000 13.82100000
H    16.98700000 19.31300000 13.91700000
H    17.22800000 20.80500000 12.95500000
C    17.47500000 21.10500000 15.07500000
H    16.63200000 21.79000000 14.98700000
C    17.32300000 20.27200000 16.35900000
O    18.30800000 19.75900000 16.89500000
N    16.10300000 20.16400000 16.88700000
H    15.30100000 20.52700000 16.38200000
C    15.86700000 19.52800000 18.18600000
H    14.82600000 19.20800000 18.24600000
H    16.49300000 18.64000000 18.26500000
C    16.17300000 20.40300000 19.40700000
O    16.20400000 19.88200000 20.51900000
N    16.37700000 21.72200000 19.25300000
H    16.43200000 22.09200000 18.31300000
C    16.68500000 22.62500000 20.37900000
H    17.64300000 22.32500000 20.78900000
C    16.85400000 24.06800000 19.89000000
H    17.64300000 24.09900000 19.14100000
H    15.93000000 24.39300000 19.41100000
C    17.19900000 25.04400000 20.97500000
C    18.42500000 25.19700000 21.52800000
H    19.31000000 24.64600000 21.23500000
N    18.36600000 26.12400000 22.54900000
H    19.16400000 26.37800000 23.11800000
C    17.08500000 26.60000000 22.72700000
C    16.51700000 27.50400000 23.63800000
H    17.13700000 28.00700000 24.36800000
C    15.13600000 27.75800000 23.58100000
H    14.68700000 28.47600000 24.25600000
C    14.34000000 27.09100000 22.63200000
H    13.27800000 27.29900000 22.57900000
C    14.92100000 26.18200000 21.72400000
H    14.30000000 25.68900000 20.98900000
C    16.30900000 25.91800000 21.74000000
C    15.67300000 22.55600000 21.53800000
O    16.05100000 22.67900000 22.70200000
N    14.39500000 22.31900000 21.23400000
H    14.16500000 22.20800000 20.25800000
C    13.29500000 22.18600000 22.20500000
H    13.51600000 22.82100000 23.06400000
C    12.00200000 22.73900000 21.56900000
H    11.22400000 22.78700000 22.33100000
H    12.20600000 23.76300000 21.24900000
C    11.47400000 21.93600000 20.36300000
H    12.31400000 21.68700000 19.71000000
H    11.02800000 21.00500000 20.72000000
C    10.43600000 22.72400000 19.54300000
O    10.38200000 22.55000000 18.29900000
O    9.67600000 23.54000000 20.11200000
C    13.12000000 20.76100000 22.78300000
O    12.18100000 20.52500000 23.54000000
N    14.01900000 19.81800000 22.45900000
H    14.77100000 20.08600000 21.83000000
C    14.01900000 18.41600000 22.91900000
H    13.33400000 18.29900000 23.76100000
C    13.57100000 17.49600000 21.76000000
H    14.31300000 17.56600000 20.96200000
H    13.56200000 16.46500000 22.11500000
C    12.20800000 17.81800000 21.12000000
H    12.21000000 18.85100000 20.77400000
H    12.09100000 17.19200000 20.23400000
C    10.99000000 17.60300000 22.02700000
H    11.13100000 18.11800000 22.97700000
H    10.12400000 18.04100000 21.52800000
C    10.72600000 16.11300000 22.26900000
H    10.73000000 15.59300000 21.30700000
H    11.52800000 15.69900000 22.88700000
N    9.41800000 15.91200000 22.92900000
H    9.18800000 14.92700000 23.03000000
H    9.41900000 16.30500000 23.86700000
H    8.67900000 16.34700000 22.38700000
C    15.43200000 18.04900000 23.40800000
O    16.25900000 17.56100000 22.63400000
N    15.74900000 18.35800000 24.67300000
H    14.99400000 18.66800000 25.28400000
C    17.14100000 18.56900000 25.13700000
H    17.80600000 18.13700000 24.38800000
C    17.44500000 20.08100000 25.16700000
H    18.44000000 20.24000000 25.58800000
H    17.46100000 20.43900000 24.13800000
C    16.42000000 20.93000000 25.93900000
H    15.44800000 20.85400000 25.45100000
H    16.34100000 20.56300000 26.96200000
C    16.82900000 22.40600000 25.96000000
H    17.69600000 22.52100000 26.61300000
H    17.12900000 22.70600000 24.95600000
N    15.73700000 23.26900000 26.45500000
H    15.44500000 23.13600000 27.41400000
C    15.19700000 24.31300000 25.85500000
N    14.38200000 25.07700000 26.51500000
H    14.10400000 24.76500000 27.44400000
H    13.99100000 25.90300000 26.11200000
N    15.43400000 24.61700000 24.61400000
H    15.91900000 23.94100000 24.03200000
H    15.09500000 25.47000000 24.20100000
C    17.51300000 17.86100000 26.44800000
O    16.67500000 17.59600000 27.31200000
N    18.80400000 17.54800000 26.59700000
H    19.42100000 17.77500000 25.82100000
C    19.34300000 16.69700000 27.66700000
H    18.69800000 16.78700000 28.54100000
C    19.28400000 15.22700000 27.21000000
H    18.25600000 14.98100000 26.94100000
H    19.90500000 15.09700000 26.32400000
C    19.74500000 14.24000000 28.28900000
H    20.77800000 14.45400000 28.56400000
H    19.11700000 14.37400000 29.17000000
S    19.64300000 12.50400000 27.76800000
C    19.89300000 11.68700000 29.36800000
H    20.86700000 11.96100000 29.77500000
H    19.11100000 11.99300000 30.06300000
H    19.84900000 10.60500000 29.23700000
C    20.75900000 17.11700000 28.10100000
O    21.74000000 16.86400000 27.40300000
N    20.86800000 17.74400000 29.27600000
H    20.02400000 17.97500000 29.77800000
C    22.14200000 18.09500000 29.92300000
H    22.82700000 18.50600000 29.18200000
C    21.90400000 19.16600000 31.00300000
H    21.27400000 18.74900000 31.79000000
H    22.85800000 19.45800000 31.44400000
O    21.25600000 20.31400000 30.47300000
H    21.93700000 20.95900000 30.23900000
C    22.79500000 16.85300000 30.55200000
O    22.40800000 16.43200000 31.64400000
N    23.77800000 16.24200000 29.88100000
H    24.07100000 16.65400000 28.99600000
C    24.56100000 15.09000000 30.37600000
H    23.93800000 14.48200000 31.03300000
C    24.98000000 14.23100000 29.16600000
H    24.11100000 14.09700000 28.51800000
H    25.73900000 14.76900000 28.60200000
C    25.51300000 12.83100000 29.53200000
H    26.34900000 12.91600000 30.22800000
H    24.71400000 12.25700000 29.99800000
C    25.98500000 12.11400000 28.25700000
H    25.17000000 12.11900000 27.52800000
H    26.82500000 12.67600000 27.84200000
N    26.40200000 10.71500000 28.48700000
H    26.19200000 10.30100000 29.38400000
C    27.01700000    9.94000000 27.60400000
N    27.28100000    8.69300000 27.87400000
H    27.00000000    8.30500000 28.77100000
H    27.69400000    8.09800000 27.16700000
N    27.37900000 10.37500000 26.43000000
H    27.19800000 11.33100000 26.15500000
H    27.98100000    9.81300000 25.83700000
C    25.73900000 15.61100000 31.20700000
O    26.90700000 15.52600000 30.81900000
N    25.39900000 16.22900000 32.33700000
H    24.41500000 16.22800000 32.56000000
C    26.21000000 17.25700000 33.00200000
H    25.57500000 17.68300000 33.77700000
C    27.43300000 16.63800000 33.71800000
H    27.11800000 15.72500000 34.22300000
H    28.19900000 16.37000000 32.99600000
C    28.02100000 17.57600000 34.77600000
O    27.24100000 18.14700000 35.57300000
O    29.26000000 17.72800000 34.81900000
C    26.50300000 18.42700000 32.03100000
O    25.56400000 18.97400000 31.45300000
N    27.76400000 18.83500000 31.83900000
H    28.50700000 18.34200000 32.31600000
C    28.13200000 20.00100000 31.01900000
H    27.54200000 20.86000000 31.33900000
H    29.18000000 20.23800000 31.20000000
C    27.95200000 19.85100000 29.49600000
O    28.08700000 20.84100000 28.77700000
N    27.67100000 18.64400000 28.98900000
H    27.54500000 17.88900000 29.65100000
C    27.47400000 18.33400000 27.55600000
H    27.85700000 19.14600000 26.94000000
C    28.25800000 17.05400000 27.20200000
H    27.90300000 16.23700000 27.83300000
H    28.05300000 16.77400000 26.17000000
C    29.78600000 17.18500000 27.39100000
H    29.99100000 17.37400000 28.44400000
H    30.25200000 16.23100000 27.13600000
C    30.47000000 18.30100000 26.58300000
H    29.94900000 19.24100000 26.74900000
H    31.48100000 18.42400000 26.96400000
N    30.50300000 18.00800000 25.13900000
H    29.62900000 18.15600000 24.62300000
C    31.49000000 17.45500000 24.45400000
N    32.68700000 17.27800000 24.93100000
H    32.94300000 17.70400000 25.81200000
H    33.36600000 16.78600000 24.38100000
N    31.30300000 17.05000000 23.24000000
H    30.37600000 17.20700000 22.82900000
H    32.03500000 16.56300000 22.74600000
C    25.98200000 18.22900000 27.21800000
O    25.28600000 17.37400000 27.76700000
N    25.45900000 19.13800000 26.39000000
H    26.10200000 19.73800000 25.88200000
C    24.00900000 19.33000000 26.17300000
H    23.46600000 18.78100000 26.94100000
C    23.59300000 20.80600000 26.32500000
H    24.07100000 21.39400000 25.54800000
C    22.07200000 20.97800000 26.19200000
H    21.55900000 20.38100000 26.94600000
H    21.80700000 22.02800000 26.32100000
H    21.74000000 20.66800000 25.19900000
C    24.01300000 21.36800000 27.69200000
H    23.65400000 22.39300000 27.79900000
H    23.59800000 20.75600000 28.49000000
H    25.10100000 21.37500000 27.77700000
C    23.57400000 18.76600000 24.82100000
O    23.83800000 19.35800000 23.77500000
N    22.93200000 17.60000000 24.85300000
H    22.72200000 17.21200000 25.76500000
C    22.39700000 16.88000000 23.69500000
H    23.08700000 17.00100000 22.86100000
C    22.31300000 15.38200000 24.02400000
H    21.73800000 15.25200000 24.94000000
H    21.76600000 14.88300000 23.22300000
C    23.65600000 14.69000000 24.19100000
C    24.16300000 13.88400000 23.15100000
H    23.60400000 13.77000000 22.23300000
C    25.40000000 13.22700000 23.30100000
H    25.78100000 12.60500000 22.50700000
C    26.14600000 13.39200000 24.48700000
O    27.33700000 12.75800000 24.64300000
H    27.73900000 12.57300000 23.77400000
C    25.65100000 14.21700000 25.51600000
H    26.25000000 14.38600000 26.39400000
C    24.40100000 14.84900000 25.37600000
H    24.02800000 15.47700000 26.17400000
C    21.02500000 17.41700000 23.25100000
O    20.21400000 17.83400000 24.08200000
N    20.75400000 17.33800000 21.94500000
H    21.49500000 17.00100000 21.33600000
C    19.53600000 17.79700000 21.26800000
H    18.76700000 18.02800000 22.00500000
C    19.86000000 19.07800000 20.48500000
H    20.61400000 18.84800000 19.73300000
H    18.96300000 19.39400000 19.95100000
C    20.34800000 20.24800000 21.32400000
C    21.71300000 20.60000000 21.35300000
H    22.43600000 19.98900000 20.83100000
C    22.13700000 21.74400000 22.06300000
H    23.18300000 22.00400000 22.09200000
C    21.19100000 22.54200000 22.74300000
O    21.56500000 23.69100000 23.36900000
H    22.46800000 23.96800000 23.16200000
C    19.83200000 22.16000000 22.75200000
H    19.11500000 22.76100000 23.28800000
C    19.41800000 21.00900000 22.05300000
H    18.37800000 20.71100000 22.05700000
C    18.99400000 16.71400000 20.31300000
O    19.74700000 16.14000000 19.51900000
N    17.69600000 16.40300000 20.39900000
H    17.12400000 16.91600000 21.06700000
C    17.05100000 15.31000000 19.65700000
H    17.78700000 14.53100000 19.48300000
C    15.94800000 14.67100000 20.51200000
H    16.35000000 14.45400000 21.50300000
H    15.13600000 15.38500000 20.64100000
C    15.38400000 13.39000000 19.92300000
C    15.91000000 12.14300000 20.31500000
H    16.70500000 12.09500000 21.04600000
C    15.38700000 10.95500000 19.77500000
H    15.78300000    9.99700000 20.08600000
C    14.34300000 11.00900000 18.83500000
H    13.94100000 10.09500000 18.41900000
C    13.81800000 12.25000000 18.43900000
H    13.00700000 12.29000000 17.72500000
C    14.33400000 13.43800000 18.98600000
H    13.91600000 14.39000000 18.68700000
C    16.54100000 15.76300000 18.27900000
O    15.49300000 16.39500000 18.15900000
N    17.28800000 15.43500000 17.22200000
H    18.07800000 14.82200000 17.36800000
C    16.92700000 15.75800000 15.84400000
H    16.51800000 16.77100000 15.80900000
C    18.20300000 15.72400000 14.99100000
H    18.87000000 16.51100000 15.32700000
H    18.68900000 14.75800000 15.12400000
C    17.93000000 15.93600000 13.51300000
O    17.10300000 16.73000000 13.10500000
N    18.59800000 15.21600000 12.64800000
H    18.45100000 15.41800000 11.67700000
H    19.16400000 14.43100000 12.95800000
C    15.86700000 14.78700000 15.30300000
O    16.12600000 13.59200000 15.12900000
N    14.70200000 15.33300000 14.95500000
H    14.58600000 16.33300000 15.08200000
C    13.58900000 14.62000000 14.32800000
H    13.25600000 13.82900000 15.00200000
C    12.41200000 15.59900000 14.13200000
H    11.61700000 15.08800000 13.58500000
H    12.01200000 15.85300000 15.11400000
C    12.74400000 16.89700000 13.42600000
N    13.58200000 17.90100000 13.92600000
C    13.59000000 18.87400000 13.00000000
H    14.14100000 19.80200000 13.07900000
N    12.78700000 18.54800000 11.97100000
H    12.59600000 19.15100000 11.17300000
C    12.24800000 17.30500000 12.22000000
H    11.55100000 16.75800000 11.59700000
C    14.00200000 13.92500000 13.02500000
O    13.74100000 12.73200000 12.87100000
N    14.70000000 14.63600000 12.12700000
H    14.91100000 15.59800000 12.36500000
C    15.10400000 14.15100000 10.79100000
H    14.19200000 13.97800000 10.21700000
C    15.93000000 15.22000000 10.02900000
H    16.81500000 15.45000000 10.61800000
C    16.40800000 14.68900000    8.66100000
H    17.00300000 15.43700000    8.14100000
H    17.03800000 13.80600000    8.78200000
H    15.54800000 14.42000000    8.04600000
C    15.11700000 16.52500000    9.85500000
H    14.24900000 16.33300000    9.22200000
H    14.75800000 16.85300000 10.82900000
C    15.91300000 17.69900000    9.27000000
H    15.30400000 18.60200000    9.31800000
H    16.82300000 17.85700000    9.84800000
H    16.16600000 17.51300000    8.22600000
C    15.82400000 12.79300000 10.84800000
O    15.46400000 11.87700000 10.11800000
N    16.82900000 12.64600000 11.71800000
H    17.07400000 13.42900000 12.30900000
C    17.59200000 11.38700000 11.87100000
H    17.56000000 10.82700000 10.93200000
C    19.07300000 11.68100000 12.17900000
H    19.59500000 10.74300000 12.36400000
C    19.78500000 12.37800000 11.02000000
H    20.82200000 12.57600000 11.29600000
H    19.77200000 11.72800000 10.14400000
H    19.29100000 13.31200000 10.77000000
O    19.19800000 12.49400000 13.33100000
H    19.05300000 11.92300000 14.09300000
C    17.02800000 10.45000000 12.94800000
O    17.57200000    9.36200000 13.12700000
N    15.97200000 10.86800000 13.66400000
H    15.61000000 11.78500000 13.43500000
C    15.22800000 10.13000000 14.70100000
H    14.36400000 10.74100000 14.97400000
C    14.68400000    8.78100000 14.16000000
H    15.51200000    8.07700000 14.06500000
H    14.00900000    8.37300000 14.91100000
C    13.92300000    8.75900000 12.84000000
O    13.69700000    7.68800000 12.28800000
N    13.48200000    9.86300000 12.28100000
H    13.03800000    9.78100000 11.38500000
H    13.65000000 10.77800000 12.68200000
C    16.03300000    9.93100000 16.01400000
O    15.79900000    8.96500000 16.74300000
N    16.99100000 10.81400000 16.32900000
H    17.03300000 11.68500000 15.81300000
C    18.00400000 10.56300000 17.36500000
H    17.51400000 10.10700000 18.22600000
C    19.02500000    9.55700000 16.80100000
H    19.53500000    9.98700000 15.93900000
H    19.75900000    9.30000000 17.56500000
H    18.51700000    8.64200000 16.49400000
C    18.71800000 11.83600000 17.86000000
O    18.64400000 12.89600000 17.23500000
N    19.50000000 11.72400000 18.94300000
H    19.55700000 10.82800000 19.41100000
C    20.29100000 12.83200000 19.50900000
H    19.70600000 13.74300000 19.44000000
C    20.56000000 12.59200000 21.00100000
H    21.06300000 13.46600000 21.41700000
H    19.61200000 12.45300000 21.52300000
O    21.37500000 11.45000000 21.18600000
H    22.20900000 11.64000000 20.72100000
C    21.58700000 13.07400000 18.71400000
O    22.69700000 12.83800000 19.19100000
N    21.42300000 13.51100000 17.46400000
H    20.46600000 13.61900000 17.14900000
C    22.49100000 13.73900000 16.48500000
H    23.15200000 12.87000000 16.49500000
C    21.82600000 13.82200000 15.09700000
H    21.28400000 12.89200000 14.92900000
H    21.10000000 14.63500000 15.10700000
C    22.76000000 14.04600000 13.89800000
H    22.15600000 14.06900000 12.99100000
H    23.25300000 15.01400000 13.98300000
C    23.80600000 12.94700000 13.74700000
O    23.57400000 11.90900000 13.14900000
N    24.98800000 13.11800000 14.29200000
H    25.66800000 12.39000000 14.17500000
H    25.15600000 13.94200000 14.86400000
C    23.37200000 14.96800000 16.79000000
O    24.49700000 15.04600000 16.29600000
N    22.88200000 15.91500000 17.59400000
H    21.98700000 15.76200000 18.03900000
C    23.56500000 17.17400000 17.89900000
H    24.54500000 17.18000000 17.42100000
C    22.76800000 18.35800000 17.33100000
H    21.75500000 18.33500000 17.73400000
H    23.23000000 19.28800000 17.66500000
C    22.69900000 18.36800000 15.81400000
C    23.68200000 19.03700000 15.06000000
H    24.48300000 19.56500000 15.55800000
C    23.63500000 19.00600000 13.65400000
H    24.39700000 19.51300000 13.07800000
C    22.60900000 18.29900000 13.00100000
H    22.57900000 18.26600000 11.92200000
C    21.62600000 17.62900000 13.75100000
H    20.83900000 17.08600000 13.24700000
C    21.67000000 17.67100000 15.15600000
H    20.92200000 17.16100000 15.74100000
C    23.79300000 17.32200000 19.40500000
O    22.96100000 16.93600000 20.22300000
N    24.93600000 17.89600000 19.76300000
H    25.57900000 18.20600000 19.04900000
C    25.36600000 18.15600000 21.13500000
H    24.48600000 18.33800000 21.74600000
C    26.09400000 16.91000000 21.67700000
H    25.41300000 16.06200000 21.58000000
H    26.97000000 16.69900000 21.06100000
C    26.51000000 16.98700000 23.15500000
H    25.67500000 17.35200000 23.75000000
H    26.72000000 15.97500000 23.49300000
C    27.76400000 17.82400000 23.42100000
O    28.76100000 17.68400000 22.68000000
O    27.79200000 18.58000000 24.41300000
C    26.23200000 19.42200000 21.14700000
O    26.90000000 19.71400000 20.15000000
N    26.19200000 20.19800000 22.23800000
H    25.59000000 19.91300000 23.00800000
C    27.06200000 21.36500000 22.44300000
H    27.96100000 21.21700000 21.84800000
C    26.35600000 22.65000000 21.97600000
H    25.40300000 22.73000000 22.49800000
H    26.97900000 23.49600000 22.26700000
C    26.10700000 22.74000000 20.46100000
H    27.05900000 22.65100000 19.93600000
H    25.44300000 21.93500000 20.14200000
C    25.45100000 24.08000000 20.10900000
H    24.46800000 24.11600000 20.58400000
H    26.06300000 24.88700000 20.51300000
N    25.31100000 24.27300000 18.65100000
H    25.81100000 23.63200000 18.05200000
C    24.63700000 25.24700000 18.06300000
N    24.59000000 25.35800000 16.76800000
H    25.11400000 24.73500000 16.17700000
H    24.05200000 26.11900000 16.37100000
N    23.98500000 26.15000000 18.73700000
H    24.00800000 26.13500000 19.74100000
H    23.50700000 26.88200000 18.22200000
C    27.46100000 21.51100000 23.92500000
O    26.56700000 21.54900000 24.78000000
N    28.75900000 21.67900000 24.25300000
C    29.90700000 21.68200000 23.35700000
H    29.70500000 22.23100000 22.43700000
H    30.18800000 20.65100000 23.13200000
C    31.03200000 22.37800000 24.12100000
H    30.96700000 23.45600000 23.96800000
H    32.01300000 22.00500000 23.82500000
C    30.71700000 22.04500000 25.57800000
H    31.11200000 22.80100000 26.25700000
H    31.12900000 21.06600000 25.82100000
C    29.18700000 21.98800000 25.61600000
H    28.87500000 21.18600000 26.28400000
C    28.56900000 23.30700000 26.09800000
O    28.51500000 24.29400000 25.36300000
N    28.03300000 23.29700000 27.32100000
H    28.11700000 22.43900000 27.85900000
C    27.30200000 24.41500000 27.94400000
H    26.87100000 24.05700000 28.87800000
C    28.25700000 25.57300000 28.28900000
H    28.61100000 26.03300000 27.36500000
H    27.71300000 26.32800000 28.86000000
O    29.38100000 25.14200000 29.04700000
H    29.06100000 24.72600000 29.85700000
C    26.12100000 24.92400000 27.08900000
O    25.74000000 26.08600000 27.19500000
N    25.54300000 24.08000000 26.22300000
H    25.93900000 23.15200000 26.12800000
C    24.42500000 24.42900000 25.33500000
H    23.85600000 23.53000000 25.10800000
H    23.75900000 25.12400000 25.85000000
C    24.83800000 25.07500000 24.00300000
O    24.07100000 25.00900000 23.03500000
N    26.04600000 25.65000000 23.93000000
H    26.63200000 25.58300000 24.75400000
C    26.57400000 26.42500000 22.80900000
H    25.77500000 26.69000000 22.11700000
H    27.02200000 27.34500000 23.18900000
H    27.34500000 25.85500000 22.28800000
*

inp文件内容如上所示，SCF迭代的时候会出现如下：
-------------------------------------------------------------------------------------------
                                    ORCA LEAN-SCF
                           memory conserving SCF solver
-------------------------------------------------------------------------------------------

----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh)          Delta-E RMSDP    MaxDP    DIISErr Damp  Time(sec)
-------------------------------------------------------------------------------------------
            ***  Starting incremental Fock matrix formation  ***
1 -14517.5174259236955550    0.00e+00  1.60e+03  1.54e+05  3.28e-01  0.700 8617.5
Warning: op=0 Small HOMO/LUMO gap (  -0.662) - skipping pre-diagonalization
      LevelShift set to 0.762 Eh
      Will do a full diagonalization
2 -14528.1466577601095196 -1.06e+01  1.10e+03  1.06e+05  1.91e-01  0.700 6094.0
3 -14532.5537587138824165 -4.41e+00  7.56e+02  7.27e+04  2.46e-01  0.700 5412.9
4 -14537.9073753627017140 -5.35e+00  5.34e+02  4.83e+04  2.50e-01  0.700 5317.2
5 -14540.2759855843032710 -2.37e+00  3.81e+02  3.31e+04  2.28e-01  0.700 5221.4
                           ***Turning on AO-DIIS***
6 -14542.0102137115609366 -1.73e+00  2.62e+02  2.35e+04  1.94e-01  0.700 5153.8

......
高达50次迭代都不收敛，请问大家有什么好方法吗？PS：体系是一个普通蛋白，结构正常

作者
Author: -HMDS- 时间: 2026-2-3 20:58
http://sobereva.com/61
单纯体系太大了，很正常，建议用很低的精度跑一个作为初猜，再换高精度。
建议仔细看看sob老师的博文，你现在的计算设定很不合理。def2-TZVPPD太大了。def2-TZVP就已经差不多是只有前几周期主族元素的计算的极高精度泛函了，H的极化和弥散加的都没有什么必要，而且你本身体系就很大，纯纯浪费机时了

作者
Author: 非常美丽的巨兔 时间: 2026-2-3 21:43

-HMDS- 发表于 2026-2-3 20:58
http://sobereva.com/61
单纯体系太大了，很正常，建议用很低的精度跑一个作为初猜，再换高精度。
建议仔 ...

谢谢老师的回复！我之前试过PBE0/def2-TZVP收敛的gbw作为初猜输入，但是还是不行。想请教您低级的初猜有要求使用的基组或者泛函之一和高级的一致吗？至于用这么贵的基组泛函，是为MLFF做benchmark，实在是有这个需求

作者
Author: -HMDS- 时间: 2026-2-3 22:49

非常美丽的巨兔发表于 2026-2-3 14:43
谢谢老师的回复！我之前试过PBE0/def2-TZVP收敛的gbw作为初猜输入，但是还是不行。想请教您低级的初猜有 ...

没有要求的，但是如果单纯考虑精度的话，def2-TZVPPD对你的体系几乎没有任何提升，反倒不如直接用QZVP了。你要是想快一点收敛，把辅助基组加上会快一些，你要是不懂辅助基组的话我记得orca似乎可以用AutoAux，再不行的话估计就看看有没有收敛趋势，有的话调大SCF步数。

作者
Author: sobereva 时间: 2026-2-4 05:51
论坛首页google搜索框搜索，ORCA的SCF不收敛解决方法在论坛里早就有诸多讨论。此外，北京科音高级量子化学培训班（http://www.keinsci.com/KAQC）里专门全面详细深入讲ORCA的那一节还专门拿出十几页幻灯片详解ORCA SCF不收敛的解决策略，学一遍就都清楚了

另外，“高达50次迭代都不收敛”这种描述没什么意义，继续跑下去能否收敛要看收敛趋势，你也不给输出文件，别人没法判断情况。本身wB97M-D3(BJ)就不算SCF相对较容易收敛的泛函，而且体系那么大、又带大量弥散函数，SCF收敛慢是大概率事件。

作者
Author: SharkYYX2025 时间: 2026-2-4 17:28
本帖最后由 SharkYYX2025 于 2026-2-4 17:33 编辑

我建议先拿WB97XD def2-SVP计算，然后拿这个当初猜，算WB97XD def2-TZVP。然后再WB97MV或者WB97XV 结合def2-TZVPPD。

WB97XD def2-SVP我加了辅助基组，输入文件关键词如下。拿56核计算，大约30分钟算完，比较容易。建议拿Multiwfn生成ORCA输入文件，直接加好了辅助基组。
(, 下载次数 Times of downloads: 0) (, 下载次数 Times of downloads: 0)

! wB97X-D3 def2-SVP def2/J RIJCOSX strongSCF noautostart miniprint

复制代码

然后把gbw和新的inp放一起，gbw当初猜，算下面这个

! wB97X-D3 def2-TZVP def2/J RIJCOSX strongSCF miniprint

复制代码

然后改成WB97MV def2-TZVP（如果WB97MV难收敛，就先WB97XV然后WB97MV）

当前体系似乎没有必须要用WB97XD的理由，B3LYP-D3BJ会容易收敛点。也没必要拿这么大基组。如果你要重复文献的计算方法，那就只能这样了。。

简谈量子化学计算中DFT泛函的选择 - 思想家公社的门口：量子化学·分子模拟·二次元  http://sobereva.com/272
谈谈量子化学中基组的选择 - 思想家公社的门口：量子化学·分子模拟·二次元  http://sobereva.com/336
谈谈弥散函数和“月份”基组 - 思想家公社的门口：量子化学·分子模拟·二次元  http://sobereva.com/119

作者
Author: 非常美丽的巨兔 时间: 2026-2-5 00:29

SharkYYX2025 发表于 2026-2-4 17:28
我建议先拿WB97XD def2-SVP计算，然后拿这个当初猜，算WB97XD def2-TZVP。然后再WB97MV或者WB97XV 结合def2 ...

感谢老师煞费苦心

我已使用WB97M-D3BJ/def2-TZVPP计算了，收敛很成功，目前看来是弥散函数导致的问题。一加弥散函数就会出现比较负的HOMO/LUMO gap，而且RMSDP和MaxDP巨大，分别是e+3和e+5数量级还降不下去。然后我拿WB97M-D3BJ/def2-TZVPP的结果作为初猜，也上了辅基组RIJCOSX，还是不行。请问还有什么手段吗，实在是需要这个结果......

作者
Author: SharkYYX2025 时间: 2026-2-5 14:55

非常美丽的巨兔发表于 2026-2-5 00:29
感谢老师煞费苦心我已使用WB97M-D3BJ/def2-TZVPP计算了，收敛很成功，目前看来是弥散函数导致的问题 ...

我觉得你这个不需要所有地方都加弥散函数。可以只给带显著负电荷的地方加上弥散函数，比如O N位点。这样计算量也不会很大

作者
Author: 非常美丽的巨兔 时间: 2026-2-7 16:58

SharkYYX2025 发表于 2026-2-5 14:55
我觉得你这个不需要所有地方都加弥散函数。可以只给带显著负电荷的地方加上弥散函数，比如O N位点。这样 ...

好的老师，目前看来只能这样了，尝试了许多泛函，包括ORCA手册推荐的BP86，只要是def2-TZVPPD就不收敛。能请问您ORCA怎么给特定的元素（或者原子）指定基组吗？

作者
Author: SharkYYX2025 时间: 2026-2-7 20:07
本帖最后由 SharkYYX2025 于 2026-2-7 20:11 编辑

非常美丽的巨兔发表于 2026-2-7 16:58
好的老师，目前看来只能这样了，尝试了许多泛函，包括ORCA手册推荐的BP86，只要是def2-TZVPPD就不收敛。 ...

比如整体用def2-TZVP，氧原子用def2-TZVPD。你也可以根据页面提示，根据原子序号选择某些原子来加上弥散函数
打开Multiwfn，载入含有结构的文件（fchk gjf xyz mol...），依次输入

oi
(enter) #或者输入文件名
-5
O
def2-TZVPD
q
4 #选择你需要的泛函基组。从提示里头选个接近的

复制代码

自动就加好了。然后略微修改一下你需要的
(, 下载次数 Times of downloads: 0) (, 下载次数 Times of downloads: 0)

欢迎光临计算化学公社 (http://bbs.keinsci.com/)