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liujkbenben主管區(qū)長
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[求助]
求助配合物的計(jì)算 已有2人參與
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最近第一次用Gaussian計(jì)算一個(gè)cd金屬配合物的HOMO和LUMO，用晶體結(jié)構(gòu)為初始文件，還需要先做構(gòu)型優(yōu)化么？ 若是要做，我輸入的格式為 %chk=m1.chk %mem=1000mb %nproc=1 # opt B3LYP/genecp scf=symm 。。。。。。。 C H O N 0 6-31g* **** Cd 0 SDD **** Cd 0 SDD 計(jì)算過程中總是出錯(cuò)？請問大俠們是為什么呢？ |
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第一個(gè)cd那不要留空行，后面的第二個(gè)要 發(fā)自小木蟲Android客戶端 |
3樓2016-12-25 12:31:10
zhou2009
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2樓2016-12-25 09:04:36
liujkbenben
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大俠能再幫忙看看么？ 晶體結(jié)構(gòu)輸入文件 %chk=Z16_0m1.chk %mem=1000mb %nproc=1 # opt B3LYP/genecp scf=symm Title Card Required 0 1 Cd 10.76646009 7.50623144 1.04215563 Cl 6.71161135 8.94130874 15.96668857 Cl 9.81182571 8.66476276 2.91639961 N 3.54382647 4.07345675 16.72323921 H 8.03960609 3.29008202 0.14416875 N 9.56142253 5.90791281 0.09790064 C 13.04303538 5.16575020 1.51209545 C 12.33343097 4.09297224 0.76493254 H 13.00114560 3.47146128 0.43585900 H 7.11555470 4.50004240 16.75374934 C 10.00499863 4.14876358 1.82172297 H 9.36810355 3.61380956 2.32011098 H 10.28240295 4.88002047 2.39554811 N 0.56034538 5.00136090 1.97310016 H 1.02112141 4.27618825 1.92951426 C 11.24927071 3.27033694 1.51075434 C 11.75883577 2.72757672 2.85722337 H 12.12312198 3.46457346 3.37287809 H 11.00745289 2.36596617 3.35276153 C 3.12064320 4.87542859 15.69042102 N 12.59828124 6.39143777 1.75315900 C 0.98436203 6.19789003 2.52781455 C 3.88830233 6.03373032 15.77306660 C 12.82560940 1.64733695 2.72411874 H -0.10863431 2.03879472 2.35699135 H -0.70623877 1.29605813 3.60421864 C -0.09907032 7.06345941 2.39990670 C 9.31283128 4.71976386 0.63350429 C -0.00564165 8.38592085 2.80894361 H -0.72176003 8.97368149 2.72244236 C 2.19718583 6.60771532 3.07163247 H 2.91717400 6.02454656 3.15997774 C 1.19241191 8.78771035 3.34722947 H 1.28376821 9.66590740 3.63774626 C 3.69796228 7.07723505 14.86731807 H 4.21567511 7.84867089 14.90134860 C 2.13218833 4.71356482 14.72247877 H 1.62449554 3.93524116 14.66833167 C 12.36974107 0.51314259 1.82993724 H 11.63201446 0.04591880 2.25137936 H 13.09668890 11.36031112 1.71493752 C 2.71162921 6.91537128 13.91932475 H 2.55571005 7.59841343 13.30711049 C 1.94505355 5.75706955 13.85545464 H 1.28538075 5.68819135 13.20317489 C 10.85161441 2.09389728 0.59997667 H 10.04699247 1.68407199 0.95218427 H 5.84422815 2.43828828 16.48049928 C 2.27429560 7.91984503 3.47094637 H 3.06917305 8.23783272 3.83388280 C 11.93025051 1.02858112 0.47056008 H 6.79002189 0.29043641 16.70513430 H 12.69571777 1.40167137 0.00502914 N 2.91704874 11.04461937 14.78584597 C 2.79064299 10.32139827 15.87532582 H 3.55397136 10.19397360 16.39165110 C 4.14318083 0.22615009 14.45375494 H 4.01746326 1.17666925 14.50404636 H 4.40629376 11.46362842 13.56359675 H 4.82727591 11.44066902 15.07401582 C 1.77680744 11.27076946 13.94916433 H 1.05856194 10.69793243 14.22576715 H 2.00630535 11.07676253 13.03721319 H 1.50329728 0.70829749 14.02124870 O 1.75834600 9.80251583 16.26961058 Cd 7.44816113 1.76638144 7.33974818 Cd -1.82321765 3.97346856 15.72165200 Cd 1.49508131 9.71331856 9.42405944 Cl 6.70325232 3.20145874 9.17902287 Cl 2.23163110 2.53839126 0.79711905 Cl 2.23999012 8.27824126 7.58478476 Cl 8.40279551 2.92491276 5.46550420 Cl -0.86858326 2.81493724 13.84740801 Cl 0.54044693 8.55478724 11.29830343 N 9.87103720 9.81330675 8.42247223 N 5.39941598 7.40624325 0.04056841 N -0.92779476 1.66639325 8.34133540 H 10.17501514 9.02993202 8.23773507 H 0.90363636 8.18961798 16.61963888 H -1.23177269 2.44976798 8.52607256 N 8.65319870 0.16806281 8.28400318 N -0.61818008 5.57178719 16.66590699 N 0.29004375 11.31163719 8.47980445 C 5.17158584 10.90560020 6.86980837 C -4.09979294 6.31394980 15.25171218 C 3.77165660 0.57409980 9.89399926 C 5.88119025 9.83282224 7.61697127 C -3.39018853 7.38672776 15.99887509 C 3.06205219 1.64687776 9.14683636 H 5.21347562 9.21131128 7.94604482 H -4.05790316 8.00823872 16.32794863 H 3.72976683 2.26838872 8.81776281 H 6.29930897 10.23989240 8.39196210 H 1.82768775 6.97965760 0.01005828 H 2.64393348 1.23980760 8.37184553 C 8.20962260 9.88861358 6.56018084 C -1.06175618 7.33093642 14.94208465 C 0.73361985 1.59108642 10.20362679 H 8.84651767 9.35365956 6.06179284 H -0.42486111 7.86589044 14.44369665 H 0.09672478 2.12604044 10.70201479 H 7.93221828 10.61987047 5.98635570 H -1.33916050 6.59967953 14.36825952 H 1.01102417 0.85982953 10.77745192 N 3.91127585 10.74121090 6.40880366 N 8.38289707 6.47833910 14.79070747 N 5.03196660 0.73848910 10.35500397 H 3.45049982 10.01603825 6.45238956 H 7.92212104 7.20351175 14.83429337 H 5.49274263 1.46366175 10.31141807 C 6.96535051 9.01018694 6.87114947 C -2.30602827 8.20936306 15.25305328 C 1.97789193 2.46951306 9.89265816 C 6.45578545 8.46742672 5.52468044 C -2.81559333 8.75212328 13.90658426 C 2.48745699 3.01227328 11.23912719 H 6.09149924 9.20442346 5.00902572 H -3.17987954 8.01512654 13.39092953 H 2.85174320 2.27527654 11.75478191 H 7.20716833 8.10581617 5.02914229 H -2.06421045 9.11373383 13.41104610 H 1.73607411 3.37388383 11.73466534 C 10.29422047 10.61527859 9.45529042 C 5.82259924 6.60427141 1.07338660 C -1.35097802 0.86442141 7.30851721 N 5.61633998 0.65158777 6.62874481 N -3.65503880 5.08826223 15.01064863 N 3.32690247 10.82811223 10.13506282 C 3.48725919 0.45804003 5.85408926 C 7.95888042 5.28180997 14.23599307 C 5.45598325 11.02165997 10.90971837 C 9.52656133 0.29388032 9.37264484 C 5.05494011 5.44596968 0.99074103 C -0.58331889 11.18581968 7.39116278 C 5.38901182 7.38718695 5.65778507 C -3.88236695 9.83236305 14.03968889 C 3.55423062 4.09251305 11.10602255 H 4.58025553 7.77864472 6.02491246 H 9.05187676 9.44090528 14.40681627 H 4.36298691 3.70105528 10.73889517 H 5.17786000 7.03590813 4.77768517 H 9.64948122 10.18364187 13.15958899 H 3.76538245 4.44379187 11.98612245 C 4.57069154 1.32360941 5.98199711 C 9.04231277 4.41624059 14.36390093 C 4.37255090 10.15609059 10.78181051 C 8.90178994 10.45961386 7.74839952 C -0.36958884 6.75993614 16.13030334 C 0.04145250 1.02008614 9.01540810 C 4.47726287 2.64607085 5.57296021 C 8.94888409 3.09377915 13.95486402 C 4.46597958 8.83362915 11.19084742 H 5.19338125 3.23383149 5.65946145 H 9.66500247 2.50601851 14.04136527 H 3.74986119 8.24586851 11.10434617 C 2.27443539 0.86786532 5.31027134 C 6.74605661 4.87198468 13.69217516 C 6.66880705 10.61183468 11.45353629 H 1.55444722 0.28469656 5.22192608 H 6.02606844 5.45515344 13.60382989 H 7.38879522 11.19500344 11.54188155 C 3.27920931 3.04786035 5.03467434 C 7.75083053 2.69198965 13.41657816 C 5.66403313 8.43183965 11.72913328 H 3.18785301 3.92605740 4.74415756 H 7.65947423 1.81379260 13.12606137 H 5.75538943 7.55364260 12.01965007 C 9.71690139 1.33738505 10.27839337 C 5.24528017 4.40246495 1.89648956 C -0.77365895 10.14231495 6.48541426 H 9.19918856 2.10882089 10.24436284 H 4.72756734 3.63102911 1.86245903 H -0.25594611 9.37087911 6.51944479 C -2.46032467 10.45341482 10.42323267 C 6.81105411 6.76613518 2.04132885 C 11.40356711 1.02628518 6.34057496 H -1.95263187 9.67509116 10.47737977 H 7.31874691 7.54445884 2.09547595 H 10.89587432 1.80460884 6.28642786 C 5.84488016 6.25299259 6.55196657 C -3.42649862 10.96655741 14.93387039 C 3.09836229 5.22670741 10.21184105 H 6.58260676 5.78576880 6.13052445 H -2.68877202 11.43378120 14.51242826 H 2.36063568 5.69393120 10.63328318 H 5.11793232 5.62046112 6.66696629 H -4.15344646 0.11938888 15.04887011 H 3.82531012 5.85923888 10.09684133 C -3.03976554 1.17552128 11.22638669 C 6.23161324 4.56432872 2.84448288 C 11.98300798 10.30417872 5.53742094 H -2.88384639 1.85856343 11.83860095 H 6.38753239 3.88128657 3.45669713 H 11.82708883 9.62113657 4.92520668 C -2.27318989 0.01721955 11.29025680 C 6.99818889 5.72263045 2.90835299 C 11.21643233 11.46248045 5.47355083 H -1.61351708 11.42804135 11.94253655 H 7.65786169 5.79150865 3.56063274 H 10.55675953 0.05165865 4.82127107 C 7.36300681 7.83374728 7.78192714 C -1.90837196 9.38580272 16.16383095 C 1.58023563 3.64595272 8.98188049 H 8.16762875 7.42392199 7.42971954 H -1.10375003 9.79562801 15.81162335 H 0.77561369 4.05577801 9.33408809 H 7.57063552 8.17813828 8.66521216 H 3.09901430 9.04141172 0.28330835 H 1.37260692 3.30156172 8.09859546 C 2.19732562 2.17999503 4.91095744 C 6.66894685 3.55985497 13.29286126 C 6.74591682 9.29970497 11.85285018 H 1.40244817 2.49798272 4.54802101 H 5.87406940 3.24186728 12.92992482 H 7.54079427 8.98171728 12.21578662 C 6.28437072 6.76843112 7.91134373 C -2.98700806 10.45111888 16.29324755 C 2.65887173 4.71126888 8.85246389 H 6.62484177 6.03028641 8.44057714 H 2.15322055 11.18926359 0.05867333 H 2.31840067 5.44941359 8.32323049 H 5.51890345 7.14152137 8.37687467 H -3.75247533 10.07802863 16.75877848 H 3.42433899 4.33817863 8.38693296 N 10.49781493 5.30476937 10.35986548 N 6.02619371 0.43508063 1.97796166 N -1.55457248 6.17493063 6.40394215 C 10.62422067 4.58154827 9.27038562 C 6.15259945 1.15830173 0.88848180 C -1.68097823 6.89815173 7.49342201 H 9.86089230 4.45412360 8.75406034 H 5.38927108 1.28572640 0.37215653 H -0.91764986 7.02557640 8.00974728 C 9.27168283 5.96600009 10.69195650 C 4.80006161 11.25354991 2.31005269 C -0.32844039 5.51369991 6.07185112 H 9.39740040 6.91651925 10.64166508 H 4.92577918 10.30303075 2.25976127 H -0.45415796 4.56318075 6.12214255 H 9.00856990 5.72377842 11.58211469 H 4.53694868 0.01607158 3.20021088 H -0.06532746 5.75592158 5.18169294 H 8.58758776 5.70081902 10.07169562 H 4.11596654 0.03903098 1.68979181 H 0.35565468 5.77888098 6.69211200 C -2.10494377 5.53091946 11.19654711 C 7.16643501 0.20893054 2.81464330 C 11.04818622 5.94878054 5.56726051 H -1.38669827 4.95808243 10.91994429 H 7.88468051 0.78176757 2.53804047 H 10.32994072 6.52161757 5.84386334 H -2.33444168 5.33691253 12.10849825 H 6.93693710 0.40293747 3.72659444 H 11.27768413 6.14278747 4.65530938 H -1.83143361 6.44814749 11.12446274 H 7.43994516 10.77140251 2.74255893 H 10.77467606 5.03155251 5.63934489 O -2.08648233 4.06266583 8.87610086 O 7.18489645 1.67718417 0.49419705 O 11.02972477 7.41703417 7.88770676 Tv 13.74300000 0.00000000 0.00000000 Tv 0.00000000 11.47970000 0.00000000 Tv -4.79975756 0.00000000 16.76380763 C H O N 0 6-31g* **** Cd 0 SDD **** Cd 0 SDD 以下是出錯(cuò)信息 ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== Unrecognized atomic symbol **** Error termination via Lnk1e in C:\G09W\l301.exe at Sun Dec 25 00:58:53 2016. Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 103 Int= 0 D2E= 0 Chk= 1 Scr= 1 |
4樓2016-12-26 00:45:23
liujkbenben
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大俠能再幫忙看看么？ 晶體結(jié)構(gòu)輸入文件 %chk=Z16_0m1.chk %mem=1000mb %nproc=1 # opt B3LYP/genecp scf=symm Title Card Required 0 1 Cd 10.76646009 7.50623144 1.04215563 Cl 6.71161135 8.94130874 15.96668857 Cl 9.81182571 8.66476276 2.91639961 N 3.54382647 4.07345675 16.72323921 H 8.03960609 3.29008202 0.14416875 N 9.56142253 5.90791281 0.09790064 C 13.04303538 5.16575020 1.51209545 C 12.33343097 4.09297224 0.76493254 H 13.00114560 3.47146128 0.43585900 H 7.11555470 4.50004240 16.75374934 C 10.00499863 4.14876358 1.82172297 H 9.36810355 3.61380956 2.32011098 H 10.28240295 4.88002047 2.39554811 N 0.56034538 5.00136090 1.97310016 H 1.02112141 4.27618825 1.92951426 C 11.24927071 3.27033694 1.51075434 C 11.75883577 2.72757672 2.85722337 H 12.12312198 3.46457346 3.37287809 H 11.00745289 2.36596617 3.35276153 C 3.12064320 4.87542859 15.69042102 N 12.59828124 6.39143777 1.75315900 C 0.98436203 6.19789003 2.52781455 C 3.88830233 6.03373032 15.77306660 C 12.82560940 1.64733695 2.72411874 H -0.10863431 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8.85246389 H 6.62484177 6.03028641 8.44057714 H 2.15322055 11.18926359 0.05867333 H 2.31840067 5.44941359 8.32323049 H 5.51890345 7.14152137 8.37687467 H -3.75247533 10.07802863 16.75877848 H 3.42433899 4.33817863 8.38693296 N 10.49781493 5.30476937 10.35986548 N 6.02619371 0.43508063 1.97796166 N -1.55457248 6.17493063 6.40394215 C 10.62422067 4.58154827 9.27038562 C 6.15259945 1.15830173 0.88848180 C -1.68097823 6.89815173 7.49342201 H 9.86089230 4.45412360 8.75406034 H 5.38927108 1.28572640 0.37215653 H -0.91764986 7.02557640 8.00974728 C 9.27168283 5.96600009 10.69195650 C 4.80006161 11.25354991 2.31005269 C -0.32844039 5.51369991 6.07185112 H 9.39740040 6.91651925 10.64166508 H 4.92577918 10.30303075 2.25976127 H -0.45415796 4.56318075 6.12214255 H 9.00856990 5.72377842 11.58211469 H 4.53694868 0.01607158 3.20021088 H -0.06532746 5.75592158 5.18169294 H 8.58758776 5.70081902 10.07169562 H 4.11596654 0.03903098 1.68979181 H 0.35565468 5.77888098 6.69211200 C -2.10494377 5.53091946 11.19654711 C 7.16643501 0.20893054 2.81464330 C 11.04818622 5.94878054 5.56726051 H -1.38669827 4.95808243 10.91994429 H 7.88468051 0.78176757 2.53804047 H 10.32994072 6.52161757 5.84386334 H -2.33444168 5.33691253 12.10849825 H 6.93693710 0.40293747 3.72659444 H 11.27768413 6.14278747 4.65530938 H -1.83143361 6.44814749 11.12446274 H 7.43994516 10.77140251 2.74255893 H 10.77467606 5.03155251 5.63934489 O -2.08648233 4.06266583 8.87610086 O 7.18489645 1.67718417 0.49419705 O 11.02972477 7.41703417 7.88770676 Tv 13.74300000 0.00000000 0.00000000 Tv 0.00000000 11.47970000 0.00000000 Tv -4.79975756 0.00000000 16.76380763 C H O N 0 6-31g* **** Cd 0 SDD **** Cd 0 SDD 以下是出錯(cuò)信息 ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== Unrecognized atomic symbol **** Error termination via Lnk1e in C:\G09W\l301.exe at Sun Dec 25 00:58:53 2016. Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 103 Int= 0 D2E= 0 Chk= 1 Scr= 1 |
5樓2016-12-26 00:45:30
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