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这个帖子会比较长，具体来说，就是高斯版本的更新给我们带来了一些麻烦。我们计算的是金与氯形成的团簇，具体来说使用的方法是MP2计算方法，配合mp2/genecp混合基组，对Au原子选用ECP60MDF赝势基组，对CL原子使用aug-cc-pVTZ基组。然而，这个工作中间经手了好几个人，之前的人使用的是高斯09的B01版本，在B01版本里面可以直接调用ECP60MDF的基组和赝势，例如，之前的师兄师姐的一个输入文件是这样的（原子坐标用XN,YN,ZN代替）: %mem=1200MW %nprocshared=20 # opt mp2/genecp geom=connectivity Title Card Required -1 1 Cl X1 Y1 Z1 Cl X2 Y2 Z2 Cl X3 Y3 Z3 Au X4 Y4 Z4 Au X5 Y5 Z5 1 41.0 5 1.0 2 3 4 61.0 5 71.0 6 7 Cl 0 S 13 1.00 456100.0000000 0.492970D-04 68330.0000000 0.383029D-03 15550.0000000 0.200854D-02 4405.0000000 0.838558D-02 1439.0000000 0.294703D-01 520.4000000 0.878325D-01 203.1000000 0.211473D+00 83.9600000 0.365364D+00 36.2000000 0.340884D+00 15.8300000 0.102133D+00 6.3340000 0.311675D-02 2.6940000 0.105751D-02 0.4313000 0.156136D-03 S 13 1.00 456100.0000000 -0.138304D-04 68330.0000000 -0.107279D-03 15550.0000000 -0.565083D-03 4405.0000000 -0.236135D-02 1439.0000000 -0.845886D-02 520.4000000 -0.259638D-01 203.1000000 -0.686362D-01 83.9600000 -0.141874D+00 36.2000000 -0.199319D+00 15.8300000 -0.195662D-01 6.3340000 0.499741D+00 2.6940000 0.563736D+00 0.4313000 -0.835091D-02 S 13 1.00 456100.0000000 0.418546D-05 68330.0000000 0.324395D-04 15550.0000000 0.171105D-03 4405.0000000 0.714176D-03 1439.0000000 0.256705D-02 520.4000000 0.788552D-02 203.1000000 0.210867D-01 83.9600000 0.442264D-01 36.2000000 0.651670D-01 15.8300000 0.603012D-02 6.3340000 -0.206495D+00 2.6940000 -0.405871D+00 0.4313000 0.725661D+00 S 1 1.00 0.9768000 1.0000000 S 1 1.00 0.1625000 1.0000000 S 1 1.00 0.0591000 1.0000000 P 7 1.00 663.3000000 0.240448D-02 156.8000000 0.192148D-01 49.9800000 0.885097D-01 18.4200000 0.256020D+00 7.2400000 0.436927D+00 2.9220000 0.350334D+00 0.3818000 -0.458423D-02 P 7 1.00 663.3000000 -0.652145D-03 156.8000000 -0.519445D-02 49.9800000 -0.246938D-01 18.4200000 -0.728167D-01 7.2400000 -0.134030D+00 2.9220000 -0.947742D-01 0.3818000 0.564667D+00 P 1 1.00 1.0220000 1.0000000 P 1 1.00 0.1301000 1.0000000 P 1 1.00 0.0419000 1.0000000 D 1 1.00 1.0460000 1.0000000 D 1 1.00 0.3440000 1.0000000 D 1 1.00 0.1350000 1.0000000 F 1 1.00 0.7060000 1.0000000 F 1 1.00 0.3120000 1.0000000 **** Au 0 MDF60 **** Au 0 MDF60 可是，到现在我接手这个工作的时候，我们课题组的高斯09已经升级到了D01版本，而这时候高斯已经无法直接调用ECP60MDF，这个事情我发贴问过卢天老师，卢天老师告诉我ECP60MDF应该用自定义基组的方式写出来，具体见这篇帖子 求教，用Gaussian计算金-氯形成的团簇的时候如何写输入文件(基组见下文）？ http://bbs.keinsci.com/forum.php?mod=viewthread&tid=29743&fromuid=37436 (出处: 计算化学公社) 具体来说，我们使用的赝势如下， ! Q=19., MEFIT, MCDHF+Breit, Ref 37. Au 0 ECP60MDF 5 60 H-Komponente 1 2 1.000000 0.000000 S-H 2 2 13.523218426.641867 2 6.264384 36.800668 P-H 4 2 11.413867 87.002091 2 10.329215174.004370 2 5.707424 8.870610 2 4.828165 17.902438 D-H 4 2 7.430963 49.883655 2 8.321990 74.684549 2 4.609642 6.486227 2 3.511507 9.546821 F-H 2 2 3.084639 8.791640 2 3.024743 11.658456 G-H 2 2 3.978442 -5.234337 2 4.011491 -6.738142 ! References: ! [37] D. Figgen, G.Rauhut, M. Dolg, H. Stoll, Chem. Phys. 311, 227 (2005). 而我们对金原子使用的基组如下， ! (12s12p9d3f2g)/[6s6p4d3f2g] basis set from Ref 37.Au 0S 11 1.0055.684714 -0.00619335.989900 0.06895924.637611 -0.28069516.991456 0.4230865.352684 -0.8187191.663852 0.4694111.138617 0.5479260.778700 0.1603120.532166 0.2125560.162487 0.0099120.073074 -0.000969S 11 1.0055.684714 0.00144635.989900 -0.02013624.637611 0.09108316.991456 -0.1456805.352684 0.3211451.663852 -0.3117291.138617 -0.1053610.778700 -0.4033050.532166 0.0562610.162487 0.5241920.073074 0.527275S 11 1.0055.684714 -0.00909635.989900 0.07232024.637611 -0.24456416.991456 0.3415715.352684 -0.7194121.663852 1.1632021.138617 -0.5611900.778700 2.9023540.532166 -3.1098170.162487 -0.8661160.073074 1.014602S 11 1.0055.684714 -0.01615635.989900 0.11990024.637611 -0.38248816.991456 0.5178845.352684 -1.1489721.663852 2.2707151.138617 2.6072580.778700 -4.4856770.532166 -0.7531100.162487 2.4309190.073074 -0.500872S 11 1.0055.684714 0.00277835.989900 -0.06225024.637611 0.31630716.991456 -0.5377255.352684 1.5843861.663852 -6.8427171.138617 0.2539990.778700 15.9338500.532166 -12.0604480.162487 0.6002250.073074 2.228275S 1 1.000.032891 1.0P 11 1.0033.546791 0.00488722.937499 -0.03412715.739235 0.0825816.062878 -0.2887471.780863 0.4881400.922856 0.4935440.456760 0.1866310.187112 0.0175790.080759 -0.0006670.038444 0.0008070.019695 -0.000392P 11 1.0033.546791 -0.00041722.937499 0.00507215.739235 -0.0152456.062878 0.0626721.780863 -0.1293270.922856 -0.1371720.456760 -0.0034240.187112 0.1874620.080759 0.3209660.038444 0.3843690.019695 0.234423P 11 1.0033.546791 -0.00207122.937499 0.01924615.739235 -0.0538056.062878 0.2193821.780863 -0.5364820.922856 -0.5272630.456760 0.7390530.187112 0.7430390.080759 -0.1820480.038444 -0.2963340.019695 -0.236084P 11 1.0033.546791 -0.00563322.937499 0.03766115.739235 -0.0922186.062878 0.3724101.780863 -1.4690480.922856 0.4884960.456760 1.6053590.187112 -1.3024230.080759 -0.3716530.038444 0.4528380.019695 0.235200P 11 1.0033.546791 0.08178022.937499 -0.24512215.739235 0.1804186.062878 0.4005661.780863 -3.5085730.922856 5.7316520.456760 -3.7765160.187112 0.6554720.080759 0.8756520.038444 -0.4611620.019695 -0.190209P 1 1.000.010294 1.0D 9 1.00123.282250 0.00002814.529266 0.0019999.946680 0.0171696.859780 -0.0711601.818774 0.2950630.822603 0.4551700.341105 0.3526940.126798 0.1168790.05 0.001794D 9 1.00123.282250 -0.00008414.529266 0.0027139.946680 -0.0393066.859780 0.1131351.818774 -0.5501550.822603 -0.3966550.341105 0.6478930.126798 0.4265550.05 0.023378D 9 1.00123.282250 0.00009114.529266 -0.0018089.946680 0.0495846.859780 -0.1577091.818774 1.1060390.822603 -0.8088060.341105 -0.5482310.126798 0.8446190.05 0.132866D 9 1.00123.282250 0.00113514.529266 -0.1492299.946680 0.4020036.859780 -0.2333181.818774 -1.3720180.822603 2.3173220.341105 -1.8290130.126798 0.6143250.05 0.354970F 1 1.001.41 1.0F 1 1.000.47 1.0F 1 1.000.15 1.0G 1 1.001.20 1.0G 1 1.000.40 1.0! References:! [37] D. Figgen, G. Rauhut, M. Dolg, H. Stoll, Chem. Phys. 311, 227 (2005). 例如，我们现在使用的一个输入文件是这样的： %mem=128gb %nprocshared=36 #p mp2/genecp opt int=acc2e=11 Title Card Required -1 1 Cl X1 Y1 Z1 Cl X2 Y2 Z2 Au X3 Y3 Z3 Cl X4 Y4 Z4 Au X5 Y5 Z5 Cl X6 Y6 Z6 -Cl 0 S 13 1.00 456100.0000000 0.492970D-04 68330.0000000 0.383029D-03 15550.0000000 0.200854D-02 4405.0000000 0.838558D-02 1439.0000000 0.294703D-01 520.4000000 0.878325D-01 203.1000000 0.211473D+00 83.9600000 0.365364D+00 36.2000000 0.340884D+00 15.8300000 0.102133D+00 6.3340000 0.311675D-02 2.6940000 0.105751D-02 0.4313000 0.156136D-03 S 13 1.00 456100.0000000 -0.138304D-04 68330.0000000 -0.107279D-03 15550.0000000 -0.565083D-03 4405.0000000 -0.236135D-02 1439.0000000 -0.845886D-02 520.4000000 -0.259638D-01 203.1000000 -0.686362D-01 83.9600000 -0.141874D+00 36.2000000 -0.199319D+00 15.8300000 -0.195662D-01 6.3340000 0.499741D+00 2.6940000 0.563736D+00 0.4313000 -0.835091D-02 S 13 1.00 456100.0000000 0.418546D-05 68330.0000000 0.324395D-04 15550.0000000 0.171105D-03 4405.0000000 0.714176D-03 1439.0000000 0.256705D-02 520.4000000 0.788552D-02 203.1000000 0.210867D-01 83.9600000 0.442264D-01 36.2000000 0.651670D-01 15.8300000 0.603012D-02 6.3340000 -0.206495D+00 2.6940000 -0.405871D+00 0.4313000 0.725661D+00 S 1 1.00 0.9768000 1.0000000 S 1 1.00 0.1625000 1.0000000 S 1 1.00 0.0591000 1.0000000 P 7 1.00 663.3000000 0.240448D-02 156.8000000 0.192148D-01 49.9800000 0.885097D-01 18.4200000 0.256020D+00 7.2400000 0.436927D+00 2.9220000 0.350334D+00 0.3818000 -0.458423D-02 P 7 1.00 663.3000000 -0.652145D-03 156.8000000 -0.519445D-02 49.9800000 -0.246938D-01 18.4200000 -0.728167D-01 7.2400000 -0.134030D+00 2.9220000 -0.947742D-01 0.3818000 0.564667D+00 P 1 1.00 1.0220000 1.0000000 P 1 1.00 0.1301000 1.0000000 P 1 1.00 0.0419000 1.0000000 D 1 1.00 1.0460000 1.0000000 D 1 1.00 0.3440000 1.0000000 D 1 1.00 0.1350000 1.0000000 F 1 1.00 0.7060000 1.0000000 F 1 1.00 0.3120000 1.0000000 **** Au 0 S 11 1.00 55.684714 -0.006193 35.989900 0.068959 24.637611 -0.280695 16.991456 0.423086 5.352684 -0.818719 1.663852 0.469411 1.138617 0.547926 0.778700 0.160312 0.532166 0.212556 0.162487 0.009912 0.073074 -0.000969 S 11 1.00 55.684714 0.001446 35.989900 -0.020136 24.637611 0.091083 16.991456 -0.145680 5.352684 0.321145 1.663852 -0.311729 1.138617 -0.105361 0.778700 -0.403305 0.532166 0.056261 0.162487 0.524192 0.073074 0.527275 S 11 1.00 55.684714 -0.009096 35.989900 0.072320 24.637611 -0.244564 16.991456 0.341571 5.352684 -0.719412 1.663852 1.163202 1.138617 -0.561190 0.778700 2.902354 0.532166 -3.109817 0.162487 -0.866116 0.073074 1.014602 S 11 1.00 55.684714 -0.016156 35.989900 0.119900 24.637611 -0.382488 16.991456 0.517884 5.352684 -1.148972 1.663852 2.270715 1.138617 2.607258 0.778700 -4.485677 0.532166 -0.753110 0.162487 2.430919 0.073074 -0.500872 S 11 1.00 55.684714 0.002778 35.989900 -0.062250 24.637611 0.316307 16.991456 -0.537725 5.352684 1.584386 1.663852 -6.842717 1.138617 0.253999 0.778700 15.933850 0.532166 -12.060448 0.162487 0.600225 0.073074 2.228275 S 1 1.00 0.032891 1.0 P 11 1.00 33.546791 0.004887 22.937499 -0.034127 15.739235 0.082581 6.062878 -0.288747 1.780863 0.488140 0.922856 0.493544 0.456760 0.186631 0.187112 0.017579 0.080759 -0.000667 0.038444 0.000807 0.019695 -0.000392 P 11 1.00 33.546791 -0.000417 22.937499 0.005072 15.739235 -0.015245 6.062878 0.062672 1.780863 -0.129327 0.922856 -0.137172 0.456760 -0.003424 0.187112 0.187462 0.080759 0.320966 0.038444 0.384369 0.019695 0.234423 P 11 1.00 33.546791 -0.002071 22.937499 0.019246 15.739235 -0.053805 6.062878 0.219382 1.780863 -0.536482 0.922856 -0.527263 0.456760 0.739053 0.187112 0.743039 0.080759 -0.182048 0.038444 -0.296334 0.019695 -0.236084 P 11 1.00 33.546791 -0.005633 22.937499 0.037661 15.739235 -0.092218 6.062878 0.372410 1.780863 -1.469048 0.922856 0.488496 0.456760 1.605359 0.187112 -1.302423 0.080759 -0.371653 0.038444 0.452838 0.019695 0.235200 P 11 1.00 33.546791 0.081780 22.937499 -0.245122 15.739235 0.180418 6.062878 0.400566 1.780863 -3.508573 0.922856 5.731652 0.456760 -3.776516 0.187112 0.655472 0.080759 0.875652 0.038444 -0.461162 0.019695 -0.190209 P 1 1.00 0.010294 1.0 D 9 1.00 123.282250 0.000028 14.529266 0.001999 9.946680 0.017169 6.859780 -0.071160 1.818774 0.295063 0.822603 0.455170 0.341105 0.352694 0.126798 0.116879 0.05 0.001794 D 9 1.00 123.282250 -0.000084 14.529266 0.002713 9.946680 -0.039306 6.859780 0.113135 1.818774 -0.550155 0.822603 -0.396655 0.341105 0.647893 0.126798 0.426555 0.05 0.023378 D 9 1.00 123.282250 0.000091 14.529266 -0.001808 9.946680 0.049584 6.859780 -0.157709 1.818774 1.106039 0.822603 -0.808806 0.341105 -0.548231 0.126798 0.844619 0.05 0.132866 D 9 1.00 123.282250 0.001135 14.529266 -0.149229 9.946680 0.402003 6.859780 -0.233318 1.818774 -1.372018 0.822603 2.317322 0.341105 -1.829013 0.126798 0.614325 0.05 0.354970 F 1 1.00 1.41 1.0 F 1 1.00 0.47 1.0 F 1 1.00 0.15 1.0 G 1 1.00 1.20 1.0 G 1 1.00 0.40 1.0 **** Au 0 ECP60MDF 5 60 H-Komponente 1 2 1.000000 0.000000 S-H 2 2 13.523218 426.641867 2 6.264384 36.800668 P-H 4 2 11.413867 87.002091 2 10.329215 174.004370 2 5.707424 8.870610 2 4.828165 17.902438 D-H 4 2 7.430963 49.883655 2 8.321990 74.684549 2 4.609642 6.486227 2 3.511507 9.546821 F-H 2 2 3.084639 8.791640 2 3.024743 11.658456 G-H 2 2 3.978442 -5.234337 2 4.011491 -6.738142 然而，我们发现现在得到的结果与之前的结果不吻合，甚至到了相差1.2个Hartree的地步，也就是说，现在用的ECP60MDF基组和之前用的不一样，这也有可能是B01的BUG引起的。 所以我们有两种方案1）重新装上B01版本高斯，把没有算完的结构用之前的方法算一遍 2）把之前的结构都用现在的方法算一遍 两种方案都可以接受，但是问题在于我们不知道现在用的这种方法是否靠谱，所以想请教一下
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发表于 Post on 2022-6-10 10:49:16
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