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[求助]
DFT结构优化问题报错。
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如题，给位前辈你们好。小弟前两天刚优化几个结构，跑DFT出现了许多问题。现在问题如下，还请各位指点迷津~ 1. 优化结构。没有使用CHEM3D进行minimize energy得到的文件。 输入文件如下： %mem=3000MB %chk=P4VP-Li.chk # B3LYP/gen pseudo=read gfinput scf=tight nosymm 6d 10f opt fre=noraman P4VP-Li +1 1 C 0 2.754310 -0.163806 -0.900623 C 0 2.850410 -1.550210 -0.840023 C 0 1.679810 -2.284610 -0.736523 N 0 0.447806 -1.732310 -0.690823 C 0 0.386206 -0.384206 -0.751623 C 0 1.499410 0.434494 -0.855823 C 0 3.988720 0.675613 -1.012900 C 0 7.108360 -0.352513 0.915058 C 0 7.443960 0.694188 1.767590 C 0 8.259560 0.419331 2.853690 N 0 8.749130 -0.808103 3.134170 C 0 8.406190 -1.804270 2.288650 C 0 7.597130 -1.628050 1.177470 C 0 6.230240 -0.108669 -0.272566 C 0 3.600080 2.147420 -1.060470 C 0 4.882910 0.426195 0.194479 C 0 6.891230 0.910718 -1.190980 H 0 3.829590 -2.050290 -0.873372 H 0 1.758330 -3.380760 -0.688815 H 0 -0.605108 0.091245 -0.716374 H 0 1.393460 1.528410 -0.901881 H 0 4.536780 0.406526 -1.943480 H 0 7.071820 1.713000 1.584480 H 0 8.523620 1.248640 3.526380 H 0 8.791510 -2.813880 2.494100 H 0 7.348060 -2.474380 0.520442 H 0 6.079030 -1.062740 -0.825421 H 0 4.517850 2.771520 -1.143940 H 0 2.946610 2.329690 -1.942810 H 0 3.052020 2.416510 -0.129879 H 0 4.400450 -0.319739 0.864996 H 0 5.034120 1.380260 0.747346 H 0 6.239110 1.092750 -2.074370 H 0 7.875690 0.518899 -1.531690 H 0 7.041850 1.865000 -0.638317 Li 0 10.690892 -1.036676 -0.692223 C 0 14.650900 -0.163806 -0.900623 C 0 14.747000 -1.550210 -0.840023 C 0 13.576400 -2.284610 -0.736523 N 0 12.344400 -1.732310 -0.690823 C 0 12.282800 -0.384206 -0.751623 C 0 13.396000 0.434494 -0.855823 C 0 15.885300 0.675613 -1.012900 C 0 19.005000 -0.352513 0.915058 C 0 19.340600 0.694188 1.767590 C 0 20.156200 0.419331 2.853690 N 0 20.645700 -0.808103 3.134170 C 0 20.302800 -1.804270 2.288650 C 0 19.493700 -1.628050 1.177470 C 0 18.126900 -0.108669 -0.272566 C 0 15.496700 2.147420 -1.060470 C 0 16.779500 0.426195 0.194479 C 0 18.787800 0.910718 -1.190980 H 0 15.726200 -2.050290 -0.873372 H 0 13.654900 -3.380760 -0.688815 H 0 11.291500 0.091245 -0.716374 H 0 13.290100 1.528410 -0.901881 H 0 16.433400 0.406526 -1.943480 H 0 18.968400 1.713000 1.584480 H 0 20.420200 1.248640 3.526380 H 0 20.688100 -2.813880 2.494100 H 0 19.244700 -2.474380 0.520442 H 0 17.975600 -1.062740 -0.825421 H 0 16.414500 2.771520 -1.143940 H 0 14.843200 2.329690 -1.942810 H 0 14.948600 2.416510 -0.129879 H 0 16.931100 1.380580 0.746712 H 0 16.297100 -0.319216 0.865572 H 0 18.135700 1.092750 -2.074370 H 0 19.772300 0.518899 -1.531690 H 0 18.938500 1.865000 -0.638317 Li 0 SDF2 D 1 1.00 0.200 1.00 **** C 0 6-31G(d,p) **** N 0 6-31G(d,p) **** H 0 6-31G(d,p) **** Li 0 SDF2 输出文件如下： GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Small interatomic distances encountered: 2 1 NaN Atoms too close. Error termination via Lnk1e in /opt/gaussian/l202.exe at Sat Jan 2 13:01:23 2021. Job cpu time: 2 days 20 hours 0 minutes 50.5 seconds. File lengths (MBytes): RWF= 305 Int= 0 D2E= 0 Chk= 31 Scr= 1 还请问遇到这种情况该如何修改？？ |
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