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shasha87铁虫 (小有名气)
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[求助]
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各位大神好！ 我计算Hg（OH)2分子的振动频率时，出现了一个-142的虚频。使用了很多种方法，这个虚频仍然无法消除。请大家帮帮忙！谢谢啦 我的输入文件： %chk=F:\Calculation\Hg(OH)2\Hg(OH)2.chk # HF/Gen Pseudo=Read Opt Opt of Hg(OH)2 0 1 Hg -0.97101452 0.43478260 0.00000000 O 1.12898548 0.43478260 0.00000000 H 1.44944006 0.49615717 -0.90285216 O -3.07101452 0.43478260 0.00000000 H -3.39146911 0.37340804 0.90285216 H O 0 cc-pvdz **** Hg 0 S 7 1.00 41.4804000 0.0100720 22.5328000 -0.1147810 14.0790000 0.3564080 5.7247400 -0.8484430 1.4794800 0.9405960 0.6882660 0.4353290 0.1641810 0.0131780 S 7 1.00 41.4804000 0.0020320 22.5328000 -0.0323140 14.0790000 0.1153500 5.7247400 -0.3177630 1.4794800 0.5135230 0.6882660 0.2500500 0.1641810 -0.6488410 S 7 1.00 41.4804000 0.0218280 22.5328000 -0.1555640 14.0790000 0.3860250 5.7247400 -0.8961040 1.4794800 2.3321950 0.6882660 -1.5976600 0.1641810 -1.0536460 S 1 1.00 0.0572230 1.0000000 P 6 1.00 10.5805000 0.1286920 6.8053900 -0.3608420 1.7901600 0.5641170 0.8622610 0.5002740 0.3752770 0.1137850 0.1284210 0.0029390 P 6 1.00 10.5805000 -0.0344430 6.8053900 0.1009290 1.7901600 -0.1924390 0.8622610 -0.1960690 0.3752770 0.1042040 0.1284210 0.5873870 P 6 1.00 10.5805000 0.0714680 6.8053900 -0.2108590 1.7901600 0.4452040 0.8622610 0.3916080 0.3752770 -0.6670830 0.1284210 -0.6195740 P 1 1.00 0.0434470 1.0000000 D 5 1.00 11.5841000 0.0167290 7.2487900 -0.0695580 1.9366200 0.3034370 0.8987480 0.4548780 0.3869310 0.3368080 D 5 1.00 11.5841000 -0.0249840 7.2487900 0.1041030 1.9366200 -0.6169860 0.8987480 -0.3538260 0.3869310 0.6872800 D 1 1.00 0.1504660 1.0000000 F 1 1.00 0.9974000 1.0000000 **** Hg 0 HG-ECP 5 60 h-ul potential 1 2 1.0000000 0.0000000 s-ul potential 2 2 12.4130710 275.7747970 2 6.8979130 49.2678980 p-ul potential 4 2 11.3103200 80.5069840 2 10.2107730 161.0348240 2 5.9398040 9.0834160 2 5.0197550 18.3677730 d-ul potential 4 2 8.4078950 51.1372560 2 8.2140860 76.7074590 2 4.0126120 6.5618210 2 3.7953980 9.8180700 f-ul potential 2 2 3.2731060 9.4290010 2 3.2083210 12.4948560 g-ul potential 2 2 4.4852960 -6.3384140 2 4.5132000 -8.0998630 --link1-- %chk=F:\Calculation\Hg(OH)2\Hg(OH)2.chk # HF/Gen pseudo=read guess=read geom=checkpoint freq=readisotope Hg(OH)2 0 1 298.15 1.0 1.0 202 16 1 16 1 H O 0 cc-pvdz **** Hg 0 S 7 1.00 41.4804000 0.0100720 22.5328000 -0.1147810 14.0790000 0.3564080 5.7247400 -0.8484430 1.4794800 0.9405960 0.6882660 0.4353290 0.1641810 0.0131780 S 7 1.00 41.4804000 0.0020320 22.5328000 -0.0323140 14.0790000 0.1153500 5.7247400 -0.3177630 1.4794800 0.5135230 0.6882660 0.2500500 0.1641810 -0.6488410 S 7 1.00 41.4804000 0.0218280 22.5328000 -0.1555640 14.0790000 0.3860250 5.7247400 -0.8961040 1.4794800 2.3321950 0.6882660 -1.5976600 0.1641810 -1.0536460 S 1 1.00 0.0572230 1.0000000 P 6 1.00 10.5805000 0.1286920 6.8053900 -0.3608420 1.7901600 0.5641170 0.8622610 0.5002740 0.3752770 0.1137850 0.1284210 0.0029390 P 6 1.00 10.5805000 -0.0344430 6.8053900 0.1009290 1.7901600 -0.1924390 0.8622610 -0.1960690 0.3752770 0.1042040 0.1284210 0.5873870 P 6 1.00 10.5805000 0.0714680 6.8053900 -0.2108590 1.7901600 0.4452040 0.8622610 0.3916080 0.3752770 -0.6670830 0.1284210 -0.6195740 P 1 1.00 0.0434470 1.0000000 D 5 1.00 11.5841000 0.0167290 7.2487900 -0.0695580 1.9366200 0.3034370 0.8987480 0.4548780 0.3869310 0.3368080 D 5 1.00 11.5841000 -0.0249840 7.2487900 0.1041030 1.9366200 -0.6169860 0.8987480 -0.3538260 0.3869310 0.6872800 D 1 1.00 0.1504660 1.0000000 F 1 1.00 0.9974000 1.0000000 **** Hg 0 HG-ECP 5 60 h-ul potential 1 2 1.0000000 0.0000000 s-ul potential 2 2 12.4130710 275.7747970 2 6.8979130 49.2678980 p-ul potential 4 2 11.3103200 80.5069840 2 10.2107730 161.0348240 2 5.9398040 9.0834160 2 5.0197550 18.3677730 d-ul potential 4 2 8.4078950 51.1372560 2 8.2140860 76.7074590 2 4.0126120 6.5618210 2 3.7953980 9.8180700 f-ul potential 2 2 3.2731060 9.4290010 2 3.2083210 12.4948560 g-ul potential 2 2 4.4852960 -6.3384140 2 4.5132000 -8.0998630 |
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