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xcyqyz5233金虫 (小有名气)
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【求助】优化基态几何构型之后，进行前线分子轨道的计算时能算NBO吗？
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如题，小女子在优化过几何构型之后，能在计算前线分子轨道中，加关键字，计算NBO吗？ ====gjf开始===================== %mem=100mw %chk=6yth-h #p BHandHLYP/6-31G* iop(6/7=13) gfinput pop(regular,NBO) test maxdisk=6GB pp 0 1 C,2.2799041206,2.9778778818,-2.8794695513 C,1.4079572721,2.2613873716,-1.845622291 C,2.2976095469,1.5356230808,-0.8151340003 C,3.2585486785,0.5661020759,-1.5000772247 C,4.1206787569,1.299320623,-2.5265296525 C,3.266395008,2.0318951223,-3.5560846092 N,1.4421649676,1.0290964534,0.2362597191 N,0.5557663538,1.3047060983,-2.5135446956 C,-1.6196403955,0.4314623911,-2.9188108641 S,-3.3181043768,0.5333763115,-2.593551233 C,-3.6485672565,-0.7862015857,-3.6383020744 C,-2.5156897106,-1.2767231522,-4.2041957826 C,-1.3531366149,-0.5792945363,-3.7924804898 C,1.4234350123,-0.1953364358,0.5356954271 C,0.5555539418,-0.6995497298,1.5945324752 C,-0.3048448499,-0.003416109,2.3882645135 C,-0.990175463,-0.8253242241,3.317405247 C,-0.6410054098,-2.1336366473,3.2173872591 S,0.5291782689,-2.3866950168,1.9884030093 C,-0.6842497921,1.3560169104,-2.2917094215 H,2.8239558998,3.7755761161,-2.3720423843 H,1.6374865462,3.4527075148,-3.6181678524 H,0.8142417685,2.9969032294,-1.2960862721 H,2.8939111524,2.3208819565,-0.3449156397 H,2.6941614079,-0.2189041658,-1.9992666274 H,3.8957747084,0.0886450813,-0.756688846 H,4.7849677739,0.5930633713,-3.0212239534 H,4.7614802979,2.0168046587,-2.0105808821 H,3.9011520954,2.5890559473,-4.2430786541 H,2.7129511691,1.3067765668,-4.1487254962 H,-4.6570014336,-1.1273947008,-3.776207907 H,-2.5075513688,-2.105763356,-4.8902399087 H,-0.3534521297,-0.8021961919,-4.1193717431 H,2.0417115811,-0.9395108416,0.0391766414 H,-0.4294727305,1.0605628498,2.297529888 H,-1.710205089,-0.4575452281,4.0276331889 H,-1.0058652928,-2.961217008,3.7956021536 H,-1.1170244147,2.0988673169,-1.6197814654 =======gjf 结束==================== 还是这样输入？？？ ========gjf开始==================== %mem=100mw %chk=6yth-h #p BHandHLYP/6-31G* iop(6/7=13) gfinput pop(regular,NBOread) test maxdisk=6GB pp 0 1 C,2.2799041206,2.9778778818,-2.8794695513 C,1.4079572721,2.2613873716,-1.845622291 C,2.2976095469,1.5356230808,-0.8151340003 C,3.2585486785,0.5661020759,-1.5000772247 C,4.1206787569,1.299320623,-2.5265296525 C,3.266395008,2.0318951223,-3.5560846092 N,1.4421649676,1.0290964534,0.2362597191 N,0.5557663538,1.3047060983,-2.5135446956 C,-1.6196403955,0.4314623911,-2.9188108641 S,-3.3181043768,0.5333763115,-2.593551233 C,-3.6485672565,-0.7862015857,-3.6383020744 C,-2.5156897106,-1.2767231522,-4.2041957826 C,-1.3531366149,-0.5792945363,-3.7924804898 C,1.4234350123,-0.1953364358,0.5356954271 C,0.5555539418,-0.6995497298,1.5945324752 C,-0.3048448499,-0.003416109,2.3882645135 C,-0.990175463,-0.8253242241,3.317405247 C,-0.6410054098,-2.1336366473,3.2173872591 S,0.5291782689,-2.3866950168,1.9884030093 C,-0.6842497921,1.3560169104,-2.2917094215 H,2.8239558998,3.7755761161,-2.3720423843 H,1.6374865462,3.4527075148,-3.6181678524 H,0.8142417685,2.9969032294,-1.2960862721 H,2.8939111524,2.3208819565,-0.3449156397 H,2.6941614079,-0.2189041658,-1.9992666274 H,3.8957747084,0.0886450813,-0.756688846 H,4.7849677739,0.5930633713,-3.0212239534 H,4.7614802979,2.0168046587,-2.0105808821 H,3.9011520954,2.5890559473,-4.2430786541 H,2.7129511691,1.3067765668,-4.1487254962 H,-4.6570014336,-1.1273947008,-3.776207907 H,-2.5075513688,-2.105763356,-4.8902399087 H,-0.3534521297,-0.8021961919,-4.1193717431 H,2.0417115811,-0.9395108416,0.0391766414 H,-0.4294727305,1.0605628498,2.297529888 H,-1.710205089,-0.4575452281,4.0276331889 H,-1.0058652928,-2.961217008,3.7956021536 H,-1.1170244147,2.0988673169,-1.6197814654 $NBO BNDIDX $END =======gjf 结束==================== |
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2楼2010-09-11 17:09:01
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