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[ۺϽ] dz̸ΪʲôŻ񶯷Ҫô

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Post on 2017-8-26 05:19:40 | ʾȫ¥ Show all |Ķģʽ Reading model
dz̸ΪʲôŻ񶯷Ҫô

/Sobereva @   2017-Aug-26


ʶ󲿷ض֪
(1)Ż񶯷ͬ½
(2)ڸߺʱŻ+񶯷ʱС飬ֻĵܼʱô飬й̶ôʱΪͶȽͲ

(1)ԭܺýͣΪ񶯷õļ𣨰Ӱأָ㾫ȡܼģ͵ȣ뼸Żʱͬ൱񶯷ʱļСλýеģõĽṹ֮ǰŻõģʱ񶯷Ȼû塣(2)ԭΪŻ񶯷ԻԶ㡣QQȺᵽ£ͨһ򵥵HFӵļչһ㡣ȻܹһӾƫȫ̶ܴܹСġʹGaussian16ɣ۷ΪB3LYPȱѡõĻ֪ʶǰǿҽϸĶ̸̸ӻѧлѡ񡷣http://sobereva.com/336

ͬ¼H-FܣE(H)+E(F)-E(HF)ŻļԼгƵʡʱõӦŻġ

1.png

ȿdef2-SVP/TZVPP/QZVPеݡ˳򣬻ϵͳԵģߴcc-pVDZ/TZ/QZСͨ˵Ż2-zetaͨ͹ˣϱȷʵɼںܴdef2-QZVPĽdef2-SVPļ0.3%Ƶ0.13%Ҫ󲻸ߵĻȫԽܣȻܵﵽ26.4kJ/mol൱4.5%ȫܺԡٶԱdef2-TZVPPdef2-QZVPĽǰںߵļƵʵ0.00030.4cm-1ϻ3kJ/molڸ߾ѧݼ㣬̶ֳDzɺԵģҸ߾ȼͨúHFʱdef2-TZVPPdef2-QZVPPϵIJݳ˵Ż+񶯷ԻԶǰõĻ齨ȺߵһԼʱ䡣ֵһǣ񶯷ʱͨῼƵУӣhttp://sobereva.com/221ôھʵϲκκôȻԭ˵ڴŻĽṹôСŻĽṹôļ׼ȷҪߣСŻѾټڼС㸽dzƽṹ΢仯ʲô仯˲õŻ+񶯷СԼʱ㾫ϵʧҪܸ߾ȽṹݣôŻõdef2-TZVPPѾ㹻ˣȫǰ׷ʱ䣬ʱȫбҪõdef2-QZVPرǶںHFԡ

ٹעһĽ硶̸̸ӻѧлѡᵽģһûбҪӼǺصӦӼǰǴHFӣdef2-SV(P)ȼڿdef2-SVPpİ汾def2-TZVPȼڿdef2-TZVPPdİ汾ݿɼļԽӰȷʵСرpʱǼƵʵӶѾջij̶ȡڸpԺʱʵ̫ࣨڸԭӸ߽ǶԣбҪpʱҪģdef2-SVP6-31G**ٿĵԭӵļûе6-31Gdef2-SV(P)Խһ󣬼Ѿ100kJ/molˡԱdef-TZVPdef2-TZVPĽȻ߱ǰ̶ܴ߰ܶࣨΪFf£Ǹ澫ȶ̫࣬def2-TZVP޸ʱdef-TZVPǺܺѡ

Ϊֱ۵չΪʲôŻ񶯷ԻжȵͣȻǰõdef2-SVPڲͬ¶HFɨ裬ʾͼеӦHFԭ޷
2.png

ͼɼdef2-TZVPPdef2-QZVPѾȷغϣֱӷӳŻ񶯷ͬϡdef2-SVP߹ȵdef2-TZVPPһξ룬ԣȵ׺λȴdef2-TZVPPûԷֱ棬ԼŻԺԡ6-31Gף۶Կȵλdef2-TZVPPһƫ롣

߹ȵλõƵʡȻdef2-SVPƵѺСͼۿȥƾֱ伫Сʺdef2-TZVPPԲ졣Ϊ˸׵ضԱʣͼdef2-SVP6-31G߽ƽƣʹ伫Сdef2-TZVPPغϡ
3.png

ͼɼС㸽def2-SVPdef2-TZVPP߼ΪǺϣҲȫֻͬе˾ƽλýԶ߲пɲIJ졣Ҳֻм籶Ƶʱ漰ķΧֻµĽſвɺԵIJ졣6-31G͸㳬ãСʶdef2-TZVPPĴྶͥԵ͹ʣƵҲص͹

ĵرԼŻ񶯷Ҫ飬def2-SVPһ͹ҪˣǾҪĸߣԲζſ͵ϵʹԭӵļûе6-31G֮ҪעǣͬϵԻвģŻɽλdef2-SVPdef2-TZVPĽͦԣıҪʺͨлϵ

żء()ʡNMRӽṹֱصԶԻжҲԶڼŻ񶯷ģ˼֮ǰŻҲС顣ֵһǼRamanROAʵϷΪ(1)Ż񶯷õ (2)㼫ʶĵǰ(1)ԻҪͣɢ𲻵ʲôãɢ(2)ĽĽԣԭ⣬ûɢʱóãRamanROAGaussianֿû(1)ʱòɢĻԼʱ䣬ֻ(2)ʱôɢĻ顣

ΪԼʱ䣬Ż+񶯷ñСĻ飬ø˵۷ĺ۵ơCCSD(T)DFTŻ񶯷ǰ˫ӻͨⶼǷdzСĴ䡣ȻСŻ+ڳʶΪжҲ״ĺԣ£硶ʹShermoӻѧ򷽱ؼӵĸѧݡhttp://sobereva.com/552ܵıߵShermoԭComput. Theor. Chem., 1200, 113249 (2021) DOI: 10.1016/j.comptc.2021.113249ڼ߾ѧʱ

⣬liyuanheдһƪܼŻ뵥㼶Բԡhttp://bbs.keinsci.com/forum.php?mod=viewthread&tid=6609뱾ĵһԣĶ

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ORCAturbomoleҲСڵĺʱȻܸߣϾĺʱҲRIΪ
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мֵۣʵķʽϵҲȫ
(1)Ż񶯷ͬ½
(2)ڸߺʱŻ+񶯷ʱС飬ֻĵܼʱô飬й̶ôʱΪͶȽͲ

1ŻṹѧʣסӦģȣӦͬ㼶С
2ӽṹܴ̬ܶȡȣʵ㼶

ϵļ㼶ָǣk㡢չߴ磨ܽضϣܶȽضϣҪעƽ沨ͬGTOûLCAOƣҲûĸͬϵͬԪزͬƣͬĽضܱ֤ܲȵһԡ˼㹹ŻҲӦԲԱ֤Ӧʵľȣغܸߣ׺͵ģѧʱΪ˱֤ЩʵļŻļ㼶ҲӦʵߡ

һѼΪӳԥŻǢܶȣǢʼ㣩ڹŻѧʴпԲԴչͽСk֤ĿɿԺͼܣǢ͵ӽṹӦÿ㹻kͽСչ֤ӽṹĿɿԡ

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2ȵORCAļһεʱ򣬹ƴһĻҲʤˣ ...

1 Ȼ
2 ʱֻdef2-SVPˮƽоϵѣȻûҪڲҪdef2-TZVPʱҪdef2-TZVP
Ȼѧоhttp://www.keinsci.comڼ㻯ѧķչʹڿĸּ㻯ѧѵӻѧѵмӻѧѵӶѧGROMACSѵӻѧMultiwfnѵݽԼϹӲ鿴ЩѵǼ㻯ѧԼһȫϵͳоˮƽ;ѵֳѵFAQ
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˫ԭӷӻ
ǶԭӷӵҲͺܴ


ϵͱ߷ڴӰ칹໥õȣdef2-SVPжdef2-SVPdef2-TZVPŻ飬ǰC-C1.555251.55383󲿷Ƶ10еϵܲö㣬Ҳ0.01
Ȼѧоhttp://www.keinsci.comڼ㻯ѧķչʹڿĸּ㻯ѧѵӻѧѵмӻѧѵӶѧGROMACSѵӻѧMultiwfnѵݽԼϹӲ鿴ЩѵǼ㻯ѧԼһȫϵͳоˮƽ;ѵֳѵFAQ
ӭ롰΢ŹںŻȡѵϢмֵļ㻯ѧ£
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˼ҹſBloghttp://sobereva.comԭ㻯ѧزģ
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sobereva 2017-8-26 17:36
1 Ȼ
2 ʱֻdef2-SVPˮƽоϵѣȻûҪڲҪdef2-TZVPʱ ...

Ȼ鶼˼Ϊʲô6-31GûУ
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ұǸ 2017-8-26 18:39
Ȼ鶼˼Ϊʲô6-31GûУ


ⲻרΪ6-31GŰѼժ
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ӭ롰΢ŹںŻȡѵϢмֵļ㻯ѧ£
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sobereva 2017-8-26 18:53
ⲻרΪ6-31GŰѼժ

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Post on 2017-8-27 13:12:22 | ʾȫ¥ Show all
sobereva 2017-8-26 17:38
ϵͱ߷ڴӰ칹໥õȣdef2-SVPж ...

ҼǵһƪJOCᵽ[1.1.1]propellaneǸתغϵ̼-̼ļM06-2XĽСXʵõĽʵֵ1.60 Angstrom
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Daniel_Arndt 2017-8-27 13:12
ҼǵһƪJOCᵽ[1.1.1]propellaneǸתغϵ̼-̼ļM06-2XĽ ...


ҶʵֵʵȽϻɣַ˫ӻԼжлӽṹŻֵõPBE0def2-TZVPǸ1.6С0.3һ߸
CCSD/def2-TZVPŻ1.5527
Ȼѧоhttp://www.keinsci.comڼ㻯ѧķչʹڿĸּ㻯ѧѵӻѧѵмӻѧѵӶѧGROMACSѵӻѧMultiwfnѵݽԼϹӲ鿴ЩѵǼ㻯ѧԼһȫϵͳоˮƽ;ѵֳѵFAQ
ӭ롰΢ŹںŻȡѵϢмֵļ㻯ѧ£
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˼ҹſBloghttp://sobereva.comԭ㻯ѧزģ
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