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stalart木虫 (正式写手)
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[求助]
含Sm体系计算出错！求解！
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最近学习赝势基组计算，看了lixiaona158回复的帖子http://muchong.com/bbs/viewthread.php?tid=2025143，试着做了一下，但很快就出现问题。 Warning! Sm atom 1 has 62 valence electrons but only 0 basis functions. This is less than a minimal basis set! 但是没有死掉，请各位前辈指点，这是怎么造成的？还是没死掉就不用管它？ 注：我是把lixiaona158的基组直接拷过来的，没出别的错误。 |
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stalart
木虫 (正式写手)
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5楼2012-10-10 21:51:10
wxb711320
铁杆木虫 (正式写手)
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2楼2012-10-07 17:29:26
stalart
木虫 (正式写手)
- 应助: 284 (大学生)
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%chk=xxx.chk %mem=1gb %nproc=2 # opt b3lyp/genecp xxx 0 1 ———— ———— ———— ———— ———— C H O N 0 3-21G **** Eu 0 SDD **** Eu 0 S 14 1.00 70059.4200000 0.0000970 10776.2350000 0.0007070 2482.4901000 0.0033620 702.1526000 0.0102060 216.7926000 0.0165970 41.4950000 -0.1605190 29.4969000 0.5817850 15.0309000 -1.0356970 3.7772000 0.9785180 1.9219000 0.4066950 0.7131000 0.0209350 0.3097000 0.0009060 0.0549000 -0.0003780 0.0227000 -0.0006020 S 14 1.00 70059.4200000 -0.0001070 10776.2350000 -0.0007900 2482.4901000 -0.0037110 702.1526000 -0.0115570 216.7926000 -0.0179260 41.4950000 0.0452180 29.4969000 -0.2298070 15.0309000 0.4916050 3.7772000 -0.7106580 1.9219000 -0.4101340 0.7131000 0.7704730 0.3097000 0.4979420 0.0549000 0.1397340 0.0227000 0.0604620 S 14 1.00 70059.4200000 0.0000560 10776.2350000 0.0004180 2482.4901000 0.0019610 702.1526000 0.0061140 216.7926000 0.0094660 41.4950000 -0.0180360 29.4969000 0.1017970 15.0309000 -0.2247310 3.7772000 0.3386330 1.9219000 0.2149020 0.7131000 -0.4771360 0.3097000 -0.4530630 0.0549000 0.7730340 0.0227000 0.3934290 S 14 1.00 70059.4200000 -0.0001970 10776.2350000 -0.0014530 2482.4901000 -0.0068500 702.1526000 -0.0212530 216.7926000 -0.0332480 41.4950000 0.0383250 29.4969000 -0.2642350 15.0309000 0.6253400 3.7772000 -1.4111100 1.9219000 0.2572430 0.7131000 2.3446160 0.3097000 -1.9063990 0.0549000 -0.6232050 0.0227000 0.9999580 S 14 1.00 70059.4200000 -0.0003010 10776.2350000 -0.0022190 2482.4901000 -0.0104920 702.1526000 -0.0324430 216.7926000 -0.0511260 41.4950000 0.0291150 29.4969000 -0.2951520 15.0309000 0.7600080 3.7772000 -2.4358430 1.9219000 2.2939310 0.7131000 0.5113940 0.3097000 -1.7947000 0.0549000 2.4550380 0.0227000 -1.8939630 S 14 1.00 70059.4200000 -0.0007660 10776.2350000 -0.0057640 2482.4901000 -0.0263740 702.1526000 -0.0857430 216.7926000 -0.1218790 41.4950000 -0.2871780 29.4969000 0.1015220 15.0309000 0.8679460 3.7772000 -5.0571290 1.9219000 7.6376060 0.7131000 -6.3681600 0.3097000 3.6901590 0.0549000 -1.5983900 0.0227000 0.9328420 P 13 1.00 4058.0207000 0.0000480 1023.3259000 0.0003570 339.3852000 0.0016870 122.3485000 0.0056930 29.0558000 0.0723980 20.6269000 -0.0468070 14.6179000 -0.2202070 5.4444000 0.5159570 2.7414000 0.5534020 1.2283000 0.1103710 0.5769000 -0.0000360 0.2489000 0.0038730 0.0800000 -0.0002880 P 13 1.00 4058.0207000 -0.0000250 1023.3259000 -0.0001780 339.3852000 -0.0008860 122.3485000 -0.0028710 29.0558000 -0.0447770 20.6269000 0.0634810 14.6179000 0.0585830 5.4444000 -0.2911530 2.7414000 -0.3178280 1.2283000 0.1853930 0.5769000 0.6225020 0.2489000 0.3680520 0.0800000 0.0272050 P 13 1.00 4058.0207000 0.0000250 1023.3259000 0.0001600 339.3852000 0.0008790 122.3485000 0.0025700 29.0558000 0.0486810 20.6269000 -0.0827340 14.6179000 -0.0312370 5.4444000 0.2855790 2.7414000 0.3376750 1.2283000 -0.5789930 0.5769000 -0.5351570 0.2489000 0.4900220 0.0800000 0.7131800 P 13 1.00 4058.0207000 -0.0000380 1023.3259000 -0.0002610 339.3852000 -0.0013640 122.3485000 -0.0042120 29.0558000 -0.0774060 20.6269000 0.1411870 14.6179000 0.0326360 5.4444000 -0.5302890 2.7414000 -0.3410530 1.2283000 1.3238110 0.5769000 -0.0589530 0.2489000 -1.4332060 0.0800000 1.1546460 P 13 1.00 4058.0207000 0.0000650 1023.3259000 0.0006800 339.3852000 0.0023030 122.3485000 0.0110950 29.0558000 0.1165610 20.6269000 -0.2087910 14.6179000 -0.1098500 5.4444000 1.6658950 2.7414000 -1.2256980 1.2283000 -1.6529090 0.5769000 3.3371070 0.2489000 -2.4319520 0.0800000 0.8392660 P 13 1.00 4058.0207000 0.0001250 1023.3259000 0.0008200 339.3852000 0.0045310 122.3485000 0.0132780 29.0558000 0.3398260 20.6269000 -0.9164350 14.6179000 0.5124970 5.4444000 2.8789290 2.7414000 -5.7444710 1.2283000 6.2602570 0.5769000 -4.7533060 0.2489000 2.2090570 0.0800000 -0.5743220 D 10 1.00 389.0841000 0.0005340 117.7602000 0.0042580 44.9869000 0.0171600 22.8599000 0.0124270 7.8331000 0.2704160 4.1134000 0.4452720 2.0999000 0.3144080 1.0043000 0.0884580 0.3422000 0.0047190 0.1051000 -0.0001440 D 10 1.00 389.0841000 -0.0001710 117.7602000 -0.0014150 44.9869000 -0.0054530 22.8599000 -0.0046340 7.8331000 -0.1014770 4.1134000 -0.1237850 2.0999000 -0.0996810 1.0043000 0.2701920 0.3422000 0.5745370 0.1051000 0.4053810 D 10 1.00 389.0841000 0.0003070 117.7602000 0.0019490 44.9869000 0.0100390 22.8599000 0.0034720 7.8331000 0.1775580 4.1134000 0.1607530 2.0999000 0.2983070 1.0043000 -1.0030120 0.3422000 -0.0285880 0.1051000 0.7427360 D 10 1.00 389.0841000 0.0001250 117.7602000 0.0057790 44.9869000 0.0019200 22.8599000 0.0373940 7.8331000 0.2006590 4.1134000 0.6478030 2.0999000 -0.8097290 1.0043000 -0.5266880 0.3422000 1.2183080 0.1051000 -0.8182150 D 10 1.00 389.0841000 -0.0003460 117.7602000 -0.0092380 44.9869000 -0.0077480 22.8599000 -0.0498110 7.8331000 -0.6525570 4.1134000 -0.5083600 2.0999000 2.4993450 1.0043000 -2.3310900 0.3422000 1.1973200 0.1051000 -0.5203770 F 8 1.00 128.2341000 0.0034240 46.2685000 0.0343130 20.7366000 0.1231940 9.4479000 0.2518240 4.3149000 0.3512920 1.9121000 0.3443190 0.7897000 0.2317550 0.2859000 0.0901080 F 8 1.00 128.2341000 -0.0035040 46.2685000 -0.0341150 20.7366000 -0.1259070 9.4479000 -0.2429420 4.3149000 -0.2778480 1.9121000 0.0266340 0.7897000 0.5281250 0.2859000 0.4557810 F 8 1.00 128.2341000 0.0047210 46.2685000 0.0402420 20.7366000 0.1666070 9.4479000 0.2616020 4.3149000 0.2263370 1.9121000 -0.6081350 0.7897000 -0.3526940 0.2859000 0.8592520 F 8 1.00 128.2341000 0.0053350 46.2685000 0.0675850 20.7366000 0.2092310 9.4479000 0.4491430 4.3149000 -0.2763890 1.9121000 -0.9349030 0.7897000 1.3524210 0.2859000 -0.7794060 G 6 1.00 20.7366000 0.0265160 9.4479000 0.0990660 4.3149000 0.2133780 1.9121000 0.4537130 0.7897000 0.4312990 0.2859000 0.0745120 G 6 1.00 20.7366000 -0.0802600 9.4479000 -0.2206610 4.3149000 -0.5080470 1.9121000 -0.1614970 0.7897000 0.6515780 0.2859000 0.1663110 G 6 1.00 20.7366000 0.1215740 9.4479000 0.2908810 4.3149000 0.4490740 1.9121000 -0.8986400 0.7897000 0.1916600 0.2859000 0.6367990 **** EU 0 EU-ECP 5 28 h-ul potential 1 2 1.000000000 0.000000000 s-ul potential 1 2 23.471384000 607.659331000 p-ul potential 1 2 16.772479000 264.385476000 d-ul potential 1 2 13.981343000 115.381375000 f-ul potential 1 2 23.962888000 -49.400794000 g-ul potential 1 2 21.232458000 -26.748273000 |
3楼2012-10-10 21:42:34
stalart
木虫 (正式写手)
- 应助: 284 (大学生)
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|
原来的用的就是下面这个，而后对Eu试了一下，更发懵了，还请楼上多指教 C H 0 6-31G **** O N F S 0 6-31G* **** Sm 0 S 3 1.00 6.4775880 -0.5633230 5.7918130 0.9614960 2.4125840 -1.3494810 S 1 1.00 0.6066010 1.0 S 1 1.00 0.3008320 1.0 S 1 1.00 0.0552020 1.0 S 1 1.00 0.0257310 1.0 P 3 1.00 4.0260920 0.4059920 3.0452630 -0.8224910 0.7205670 1.2155450 P 1 1.00 0.3130210 1.0 P 1 1.00 0.0973100 1.0 P 1 1.00 0.0337980 1.0 D 3 1.00 2.1761920 -0.0762840 0.7786210 0.3855320 0.3239100 0.7156870 D 1 1.00 0.1319240 1.0 D 1 1.00 0.0513220 1.0 **** Sm 0 ECP51MWB,4,51 G-Komponente 1 2 1.000000 0.000000 S-G 2 2 4.473500 125.808087 2 2.236800 -6.169188 P-G 2 2 3.829400 86.294826 2 1.914700 -1.686917 D-G 2 2 2.688200 40.149862 2 1.344100 -0.140083 F-G 1 2 5.562700 -62.736825 |
4楼2012-10-10 21:49:37