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【求助】BSSE 能量校正问题（方法及错误解决）
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我用BSSE方法校正能量，分开算总能量和两部分的能量 总能量输入文件 %Chk=gouxing1-AB-1.chk %Mem=2500MB %nprocs=4 #p UB3LYP/Gen Guess=(INDO) Integral(Grid=UltraFine) scf(conver=5,maxcycle=1000) Nosymm Pseudo=Cards Title Card Required -8 1 O 0.00000000 0.00000000 0.00000000 Mg 2.05371800 -0.04094100 -0.03371200 O 2.11300200 2.12759300 -0.01408100 Mg 2.06697100 2.15836900 2.15919900 O 2.10560000 2.10560000 4.21120000 ........ Pd 4.25253300 2.05548500 0.02255400 Pd 4.26034600 0.04743500 1.99307200 B 6.19621500 0.70159800 0.63317100 N 5.88019600 -0.39523000 -0.54729900 H 5.96394000 1.89281000 0.19492900 H 5.95007200 0.21857800 1.80609400 H 4.89044300 -0.26446900 -0.78960000 H 6.01606600 -1.34500800 -0.20089300 H 7.40694700 0.75562600 0.71717700 H 6.44837600 -0.23755700 -1.38105500 1 5 7 9 10 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 0 3-21G **** 2 3 4 6 8 11 12 28 0 6-31G(d,p) **** 33 34 0 S 3 1.00 2.78700000 -1.61023930 1.96500000 1.84898420 0.624300000 0.603749200 S 4 1.00 2.78700000 1.35407750 1.96500000 -1.67808480 0.624300000 -0.855938100 0.149600000 1.02002990 S 1 1.00 0.436000000E-01 1.00000000 P 3 1.00 5.99900000 -0.103491000 1.44300000 0.745695200 0.526400000 0.365649400 P 2 1.00 0.736800000 0.763285000E-01 0.899000000E-01 0.974006500 P 1 1.00 0.262000000E-01 1.00000000 D 3 1.00 6.09100000 0.376146000E-01 1.71900000 0.520047900 0.605600000 0.570607100 D 1 1.00 0.188300000 1.00000000 **** 35 36 37 38 39 40 41 42 0 6-31++G(d,p) **** 33 34 0 PD-ECP 3 28 f potential 5 0 598.33364440 -0.05631770 1 162.42982900 -20.12880360 2 51.57147710 -105.81979230 2 16.48882600 -42.57333450 2 5.82876560 -3.61650860 s-f potential 5 0 73.38063040 3.00036510 1 14.75504380 32.43500930 2 17.83502040 459.08303830 2 12.71114770 -868.06290290 2 9.32920630 514.47260980 p-f potential 5 0 55.66898770 4.95930990 1 64.23377710 21.17110290 2 17.62549520 605.05600920 2 11.90581550 -726.96418460 2 8.51008320 396.32748830 d-f potential 5 0 49.99947280 3.05087450 1 39.74775470 22.25065800 2 11.43213660 674.83576980 2 9.17900800 -1040.85540480 2 7.56244290 505.93751470 分开算的输入文件： %Chk=gouxing1-B-1.chk %Mem=4024MB %nprocs=8 #p UB3LYP/Gen Guess=(INDO) Integral(Grid=UltraFine) counterpoise scf(conver=5,maxcycle=1000) Nosymm Pseudo=Cards Title Card Required -8 1 O 0.00000000 0.00000000 0.00000000 ........ H 7.40694700 0.75562600 0.71717700 H 6.44837600 -0.23755700 -1.38105500 1 5 7 9 10 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 0 3-21G **** 2 3 4 6 8 11 12 28 0 6-31G(d,p) **** 33 34 0 S 3 1.00 2.78700000 -1.61023930 1.96500000 1.84898420 0.624300000 0.603749200 S 4 1.00 2.78700000 1.35407750 1.96500000 -1.67808480 0.624300000 -0.855938100 0.149600000 1.02002990 S 1 1.00 0.436000000E-01 1.00000000 P 3 1.00 5.99900000 -0.103491000 1.44300000 0.745695200 0.526400000 0.365649400 P 2 1.00 0.736800000 0.763285000E-01 0.899000000E-01 0.974006500 P 1 1.00 0.262000000E-01 1.00000000 D 3 1.00 6.09100000 0.376146000E-01 1.71900000 0.520047900 0.605600000 0.570607100 D 1 1.00 0.188300000 1.00000000 **** 35 36 37 38 39 40 41 42 0 6-31++G(d,p) **** 33 34 0 PD-ECP 3 28 f potential 5 0 598.33364440 -0.05631770 1 162.42982900 -20.12880360 2 51.57147710 -105.81979230 2 16.48882600 -42.57333450 2 5.82876560 -3.61650860 s-f potential 5 0 73.38063040 3.00036510 1 14.75504380 32.43500930 2 17.83502040 459.08303830 2 12.71114770 -868.06290290 2 9.32920630 514.47260980 p-f potential 5 0 55.66898770 4.95930990 1 64.23377710 21.17110290 2 17.62549520 605.05600920 2 11.90581550 -726.96418460 2 8.51008320 396.32748830 d-f potential 5 0 49.99947280 3.05087450 1 39.74775470 22.25065800 2 11.43213660 674.83576980 2 9.17900800 -1040.85540480 2 7.56244290 505.93751470 35 Nuc 0.0 36 Nuc 0.0 37 Nuc 0.0 38 Nuc 0.0 39 Nuc 0.0 40 Nuc 0.0 41 Nuc 0.0 42 Nuc 0.0 算出来的能量结果一样。大家帮忙看一下输入文件有什么错误呢？谢谢！  |
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