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youxx189铜虫 (小有名气)
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[求助]
DLPNO-CCSDT算三重态单点，非正常结束已有1人参与
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请教一下各位老师，orca进行NLPNO-CCSDT算三重态的单点时，一直报错，同样的关键词算单重态时是正常结束的，请各位老师多多指点！ 输入文件： ! DLPNO-CCSD(T) normalPNO RIJK 6-311g** autoaux tightSCF noautostart miniprint nopop %maxcore 8000 %pal nprocs 56 end %basis NewGTO Co S 3 1 20.9080010 0.3980530 2 13.9062340 -0.6490520 3 7.3285430 -0.7234530 S 1 1 2.1363240 1.0000000 S 1 1 0.8528220 1.0000000 S 1 1 0.1066920 1.0000000 S 1 1 0.0393460 1.0000000 S 1 1 0.0100000 1.0000000 P 2 1 67.0344430 0.0293700 2 13.2623340 -1.0136260 P 2 1 5.6906500 0.2038650 2 2.2719400 0.8336450 P 1 1 0.7889110 1.0000000 P 1 1 0.1183550 1.0000000 P 1 1 0.0305940 1.0000000 D 4 1 36.8405200 0.0380560 2 11.1736750 0.1889250 3 3.7975640 0.4410510 4 1.2392620 0.5656970 D 1 1 0.3394000 1.0000000 D 1 1 0.0900000 1.0000000 F 1 1 2.2000000 1.0000000 end NewAuxJKGTO Co "autoaux" end NewECP Co "SDD" end end * xyz 0 3 C 6.58188500 5.20913200 11.44766300 H 7.24704300 5.84238500 12.02554900 C 7.01472000 4.59632100 10.28185500 H 8.03167600 4.78376600 9.95325400 C 6.14757200 3.75079700 9.55130600 C 4.86884400 3.58132100 10.08379200 H 4.14796200 2.94144100 9.58059800 C 4.47052900 4.21799600 11.26716300 C 3.16087100 4.08409500 11.88350900 C 2.07445100 3.31882800 11.45805800 H 2.16164800 2.72763400 10.55237400 C 0.87409500 3.31064900 12.19805800 C 0.82131100 4.10019600 13.37015300 H -0.08639700 4.12091700 13.96794800 C 1.92188600 4.85481000 13.76624900 C 2.05737700 5.72589600 14.92208700 C 1.05200400 5.94686800 15.87881200 H 0.10783300 5.42655900 15.75240000 C 1.24732300 6.80344700 16.95787200 C 2.51459300 7.43875600 17.02459000 H 2.75379300 8.13102300 17.82759400 C 3.47783300 7.19238200 16.06386300 H 4.44239500 7.68824700 16.09584100 C 6.55634800 3.04397200 8.24972500 C 6.42876000 1.51197600 8.43485000 H 7.08695000 1.15664300 9.23870600 H 6.71240600 0.99460000 7.50804200 H 5.40220400 1.21453300 8.68286800 C 8.00906600 3.36491500 7.84797600 H 8.15716200 4.43891200 7.67445900 H 8.25665300 2.84115800 6.91569600 H 8.72606000 3.03806600 8.61255900 C 5.62090200 3.50071400 7.10339900 H 4.57093700 3.26152700 7.31358900 H 5.89797100 2.99808700 6.16652200 H 5.69481100 4.58452700 6.94342200 * 输出文件最后部分： SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp 0 -1758.1604394958 0.000000000000 0.02634021 0.00030104 0.3543392 0.7000 1 -1757.9309284047 0.229511091093 0.02582257 0.00030970 0.2749711 0.7000 2 -1758.1537663532 -0.222837948539 0.01657112 0.00022538 0.2124865 0.7000 ***Turning on DIIS*** 3 -1758.7111682500 -0.557401896815 0.02063134 0.00014494 0.1632346 0.7000 4 -1760.1027868691 -1.391618619053 0.01786118 0.00009917 0.1091237 0.7000 5 -1758.6062550088 1.496531860317 0.03771163 0.00024144 0.0661796 0.0000 6 -1760.0566420756 -1.450387066860 0.02222439 0.00009677 0.0398571 0.0000 7 -1759.8426786224 0.213963453203 0.00500781 0.00003155 0.0165195 0.0000 8 -1759.8978159075 -0.055137285100 0.00252906 0.00002255 0.0068710 0.0000 9 -1759.7715794462 0.126236461379 0.00313857 0.00003159 0.0044448 0.0000 10 -1760.0755488619 -0.303969415698 0.00223619 0.00001728 0.0019860 0.0000 11 -1760.1078491184 -0.032300256564 0.00193856 0.00001466 0.0012920 0.0000 12 -1760.1082938886 -0.000444770159 0.00502183 0.00003840 0.0009008 0.0000 13 -1760.1219379940 -0.013644105459 0.00239669 0.00001670 0.0011192 0.0000 14 -1760.1166505837 0.005287410359 0.00376632 0.00002939 0.0008640 0.0000 15 -1760.1246983318 -0.008047748130 0.00177171 0.00001195 0.0010140 0.0000 16 -1760.1202207444 0.004477587452 0.00295022 0.00002424 0.0007968 0.0000 17 -1760.1250351537 -0.004814409338 0.00169097 0.00001622 0.0007350 0.0000 18 -1760.1211448483 0.003890305439 0.00274037 0.00002766 0.0006157 0.0000 19 -1760.1261722095 -0.005027361244 0.00210657 0.00002027 0.0005188 0.0000 WARNING: the maximum gradient error descreased on average only by a factor 1.1 during the last 20 iterations *** Initiating the TRAH-SCF procedure *** -------------------------------------------------------------------------------------------- Iter. energy ||Error||_2 Shift TRadius Mac/Mic Rej. -------------------------------------------------------------------------------------------- 0 -1760.130284225087 1.232839e-02 0.400 (TRAH MAcro) No 0 dE -5.971699e-04 5.775627e-02 -5.9578e-04 0.048 (TRAH MIcro) 0 dE -7.476567e-03 5.859716e-02 -1.8186e-02 0.400 (TRAH MIcro) 0 dE -8.928620e-03 2.437944e-02 -2.7548e-02 0.400 (TRAH MIcro) 0 dE -9.141712e-03 1.218283e-02 -2.9121e-02 0.400 (TRAH MIcro) 0 dE -9.221601e-03 1.050572e-02 -2.9735e-02 0.400 (TRAH MIcro) 0 dE -9.257463e-03 4.454438e-03 -2.9971e-02 0.400 (TRAH MIcro) 0 dE -9.268608e-03 3.059793e-03 -3.0044e-02 0.400 (TRAH MIcro) 0 dE -9.273233e-03 1.458033e-03 -3.0089e-02 0.400 (TRAH MIcro) 0 dE -9.273929e-03 7.202305e-04 -3.0098e-02 0.400 (TRAH MIcro) 1 -1760.137654353704 1.066784e-02 0.480 (TRAH MAcro) No 1 dE -9.661239e-05 2.156614e-02 -9.6604e-05 0.009 (TRAH MIcro) 1 dE -3.362518e-04 1.239083e-02 -3.3573e-04 0.039 (TRAH MIcro) 1 dE -4.935512e-04 1.566120e-02 -4.9156e-04 0.064 (TRAH MIcro) 1 dE -6.776826e-04 1.241295e-02 -6.7096e-04 0.100 (TRAH MIcro) 1 dE -7.567775e-04 8.840800e-03 -7.4652e-04 0.117 (TRAH MIcro) 1 dE -7.938132e-04 4.728479e-03 -7.8151e-04 0.125 (TRAH MIcro) 1 dE -8.009457e-04 2.396481e-03 -7.8818e-04 0.127 (TRAH MIcro) 1 dE -8.032200e-04 1.191625e-03 -7.9028e-04 0.128 (TRAH MIcro) 1 dE -8.040878e-04 9.511084e-04 -7.9110e-04 0.128 (TRAH MIcro) 2 -1760.138372116464 1.668026e-03 0.576 (TRAH MAcro) No 2 dE -4.799871e-07 4.019439e-03 -4.7999e-07 0.000 (TRAH MIcro) 2 dE -8.259424e-06 2.969037e-03 -8.2591e-06 0.006 (TRAH MIcro) 2 dE -1.473219e-05 2.045142e-03 -1.4730e-05 0.013 (TRAH MIcro) 2 dE -1.997862e-05 1.180349e-03 -1.9972e-05 0.018 (TRAH MIcro) 2 dE -2.094721e-05 7.343505e-04 -2.0940e-05 0.019 (TRAH MIcro) 2 dE -2.188214e-05 9.103862e-04 -2.1873e-05 0.020 (TRAH MIcro) 2 dE -2.418250e-05 2.056803e-03 -2.4169e-05 0.023 (TRAH MIcro) |
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suntao1982
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小木虫
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