GAMESS

解答动态

• 

  首先，一个小的修正：一个非线性分子有3N-6个正常模式，而不是3N-5个模式。线性分子有3N-5个正态模，
  GAMESS用标签TRANS在正态坐标分析部分自动打印出一些值。萨维茨和洛特。萨维茨。如果ROT-SAYVETZ的总值很高，则可以将该模式标识为旋转。通常会发现三种模式的值远远高于其他模式。类似地，您还将发现三种模式，其中TRANS。SAYVETZ值高于其他模式这些是平移模式，对于RHF/STO-3G甲烷分子的以下hessian计算：
  1 2 3 4 5频率：17.63 13.88 13.41 0.01 0.02对称性：a约化质量：1.007831.00783 1.00783 3.20626 3.20625红外强度：0.000000.000000.000000.000001 C X-0.00000062 0.00000165-0.00000383 0.24972074-0.00350567 Y 0.00010786 0.00006334 0.00038252 0.00369972 0.12078890 Z 0.00010115-0.00026452-0.00014254 0.001960650.21857645 2高X-0.00000834 0.00000588 0.00000001 0.24972074-0.00350564 Y 0.10072063-0.21370832 0.56275746 0.00370176 0.12042435 Z 0.50092706-0.28645159-0.19853368 0.00195808 0.21811549 3高X 0.01624197 0.13411438-0.55903118 0.24971826-0.00327108Y-0.10569085-0.03585727-0.21488136 0.00369986 0.12087293 Z-0.47274098-0.35855637-0.05174247 0.00196502 0.21857135 4高X-0.42497218 0.20048610 0.33156599 0.24972356-0.00318826 Y 0.26760422 0.51780259-0.07120695 0.00369558 0.1210658 Z-0.07647050 0.22971750.10076290 0.00196046 0.21877700 5高X 0.40873302-0.33459136 0.2274254 0.24972024-0.00405763 Y-0.26220197-0.26797649-0.27511402 0.00370167 0.12079171 Z 0.04869166 0.41482209 0.14894743 0.00195904 0.21884190 TRANS。赛维茨X-0.00001299 0.00003496-0.00008587 4.00334788-0.05620032 Y 0.00172967 0.00102261 0.00615760 0.05931125 1.93640304 Z 0.00162428-0.00419627-0.00228068 0.03143177 3.50406459总计0.00237281 0.00656695 4.00391059 4.00390857 ROT.赛维茨X-1.83361199-2.71960126-0.70573303 0.00002107-0.00095138 Y-2.75454586 1.57410354 1.09118835 0.00001413 0.00253515 Z 0.55339513-1.17579963 3.09322769 0.00001122-0.00200507总计3.35498167 3.35507641 3.3551679 0.00002774 0.00336933 6 7 89 10频率：0.02 1675.67 1675.71 1675.76 1903.68对称性：减少质量：3.20624 1.17145 1.17144 1.17144 1.00783红外强度：0.000000.15729 0.15726 0.15732 0.000001 C X-0.00228962 0.02051160-0.10602996-0.03230322 0.00000583 Y 0.21857303-0.01433194 0.03003937-0.10769565-0.00000247 Z-0.12082370-0.10991319-0.02370384 0.00801459 0.00000863 2 H X-0.00228962 0.01934522-0.10005879-0.03047736 0.00001134 Y 0.21779885 0.075199-0.14825981 0.53174540-0.12291500 Z-0.12038398 0.54258678 0.11697000-0.03957536-0.48268961 3高X-0.00148401-0.10877382 0.39011099 0.33553048-0.00818422 Y 0.21896760 0.09146521 0.21886006 0.04723247 0.11165411 Z-0.12039232 0.53775742 0.03032550 0.074873840.48525943 4高X-0.00289646 0.09903687 0.51205228 0.06694073-0.40256538 Y 0.21826225 0.23367102-0.15755299 0.45641880 0.28658560 Z-0.12114100-0.00009411 0.14777796 0.21105006-0.06256500 5高X-0.002488334-0.25383642 0.46037640 0.01263521 0.41066886Y 0.21926322-0.22524028-0.27072112 0.24691727-0.27529527 Z-0.12137747 0.22846769-0.01283586-0.34177702 0.05989237 TRANS。赛维茨X-0.03670555-0.00000006 0.00000030 0.00000009-0.00000000 Y 3.50400963 0.00000001-0.00000018 0.00000029 0.00000000 Z-1.93696102 0.00000022 0.00000004-0.00000018-0.00000000总计4.00390419 0.00000022 0.00000036 0.00000035 0.00000000 ROT.赛维茨X 0.00346439-0.00000688 0.00001430-0.00005114 0.00000983 Y-0.00241844-0.00006552 0.00007507 0.00000286 0.00000699 Z-0.0042570.0000799 0.00015751-0.00000316 0.00000177总计0.00599838 0.00006636 0.00017507 0.00005131 0.00001219 11 12 1314 15频率：1903.72 3526.08 3786.75 3786.81 3786.86对称性：减少的质量：1.00783 1.00783 1.10831 1.10832 1.10832红外强度：0.000000.000000.01106 0.01105 0.01103 1 C X0.00001099-0.00000009 0.02677698-0.08574373 0.01340844 Y 0.00000823 0.00000918-0.00066764-0.01423712-0.089700002 Z 0.00000259-0.00000864-0.08678066-0.02634660 0.00482855 2高X 0.00001730 0.49805561-0.24145237 0.77303200-0.12085446 Y 0.48260611-0.00000580-0.00002679-0.00061172-0.00383651 Z-0.12293992 0.00000780-0.00371796-0.00111509 0.00020558 3高X 0.46943007-0.16599274 0.02915648 0.06043341-0.26459559 Y 0.16350986 0.45692960-0.07713260-0.17706917 0.72611878 Z-0.02974730-0.10794079 0.01450202 0.04055924-0.17223007 4高X-0.24187554-0.16604034-0.26187415 0.02244575 0.07363741 Y-0.38436659-0.13502778-0.21392745 0.02062641 0.05558323 Z-0.20467169 0.44980727 0.70880064-0.07187413-0.19772872 5高X-0.22770271-0.16602146 0.15534115 0.16502476 0.15216060Y-0.26184739-0.32200543 0.29903632 0.32657340 0.29017729 Z 0.35732809-0.34177157 0.31369786 0.34613446 0.31226050变速器。赛维茨X-0.00000000-0.00000005 0.00000000-0.00000000-0.00000000 Y 0.00000000-0.00000015 0.00000000 0.00000001-0.00000001 Z-0.00000000-0.00000011 0.00000002 0.00000001 0.00000003总计0.00000000 0.00000019 0.00000002 0.00000001 0.00000004 ROT.赛维茨X-0.000004310.00000009-0.00003050-0.00001171-0.00001387 Y 0.00000157 0.00000004 0.00000835 0.00001245 0.00000426 Z-0.00000777-0.00000002-0.00000454-0.00000416 0.00001240总计0.00000902 0.00000010 0.00003195 0.00001759 0.00001908 查看事务处理的总值。SAYVETZ和ROT.SAYVETZ代表前6种模式。你可以立即看到模式1，2和3是旋转模式，而4，5和6是平移模式。这就给我们留下了$\mathrm{15-6=9}$正常振动模式。一种是使用PROJCT=.TRUE。$FORCE部分中的选项。如果分子处于一个稳定点，即优化，那么程序将尝试自动检测旋转和振动模式，然后将这些模式设置为零。
  这是甲烷的相同计算的上半部分，PROJCT=.TRUE。新增：
  12 3 4 5频率：0.00 0.00 0.00 0.00对称性：减少质量：1.69869 1.80186 1.73447 1.50339 1.20902红外强度：0.00000 0.00000 0.00000 0.000001 C X 0.18544520-0.06453281-0.05424004 0.10323087 0.00731683 Y 0.04925272 0.18950956 0.04481326-0.07303356 0.00934898 Z-0.01355662 0.00338180 0.18210652 0.11830950 0.12246754 2 H X 0.18543884-0.06453163-0.05424640 0.10323472 0.00732201 Y 0.17102362 0.54645964-0.12047768 0.19706661-0.01669391 Z 0.30594469-0.06047719 0.50480017-0.07937287-0.13871332 3高X 0.14296863-0.40589743 0.16736579-0.18745463-0.02538987 Y-0.03158358 0.07880458 0.12489341-0.10130832-0.08197398 Z-0.29043848 0.05967641 0.18032955 0.44561985-0.21383067 4高X-0.07005260 0.08990000-0.39044048 0.35496230 0.23609947 Y 0.17634788 0.03606998-0.00419087-0.42034225 0.434668 Z-0.06971641 0.0143264 0.04328714 0.10696653 0.33461067 5小时X 0.48341172 0.12243297 0.06032215 0.14221914-0.18874644 Y-0.11876257 0.09670174 0.17901903 0.03242832-0.29856752 Z 0.00000000 0.00000000 0.00000000 0.50784215变速器。萨维茨X 2.97291332-1.03450939-0.86957749 1.65496336 0.11731634 Y 0.7895997
• End