ѡ ֻ | ʵ԰
л

㻯ѧ

 һ
 עᣡ
12һҳ
б
鿴: 2709|ظ: 16

[ۺϽ] dz̸ΪʲôŻ񶯷Ҫô

[]
35741

Ա

2017-8-26 05:19:40 | ʾȫ¥ |Ķģʽ
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

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

11eV +54
+ 5 лл
monoceros + 4 лл
ɻ + 5 GJ
clvn + 5 лл
ZCSco + 5
steven + 5 ޣ
winterzen + 5 ޣ
zsu007 + 5 ޣ
hzfish + 5 ޣ
ABetaCarw + 5 ޣ
wbn + 5 лл

鿴ȫ

Ȼѧоģhttp://www.keinsci.com  ڼ㻯ѧķչʹڿӻѧӶѧMultiwfnѵӭ롰΢ŹںŻȡѵϢͼ㻯ѧѶ
˼ҹſBloghttp://sobereva.comԭ㻯ѧزģ
Multiwfnҳhttp://sobereva.com/multiwfnеӻѧ
㻯ѧ̳http://bbs.keinsci.comˮƽۺԼ㻯ѧ̳
˼ҹQQȺ1ţ186163952ţ466017436ۡ㻯ѧȺ۷ͬɼһɶ룬Ϣעо򣬷һŲоۡ㻯ѧ޹ӣ˷ѱĿλ

˺ΪSobereva
Money and papers are rubbish, get a real life!
ظ

ٱ

1553

Level 5 ()

2017-8-26 05:41:25 | ʾȫ¥
deMon2kһڼ׵ʱʹø Ӷټ
ظ

ٱ

35741

Ա

 ¥| 2017-8-26 05:46:41 | ʾȫ¥
smutao 2017-8-26 05:41
deMon2kһڼ׵ʱʹø Ӷټ


ORCAturbomoleҲСڵĺʱȻܸߣϾĺʱҲRIΪ
Ȼѧоģhttp://www.keinsci.com  ڼ㻯ѧķչʹڿӻѧӶѧMultiwfnѵӭ롰΢ŹںŻȡѵϢͼ㻯ѧѶ
˼ҹſBloghttp://sobereva.comԭ㻯ѧزģ
Multiwfnҳhttp://sobereva.com/multiwfnеӻѧ
㻯ѧ̳http://bbs.keinsci.comˮƽۺԼ㻯ѧ̳
˼ҹQQȺ1ţ186163952ţ466017436ۡ㻯ѧȺ۷ͬɼһɶ룬Ϣעо򣬷һŲоۡ㻯ѧ޹ӣ˷ѱĿλ

˺ΪSobereva
Money and papers are rubbish, get a real life!
ظ

ٱ

6574

Level 6 (һͨ)

ϯȹ

2017-8-26 08:33:43 | ʾȫ¥
16-31Gĺ
2ȵORCAļһεʱ򣬹ƴһĻҲʤˣЩҲӭж
She doesn't love me.
Even so,
my heart has been taken away by her.
ظ

ٱ

6342

Level 6 (һͨ)

Ab Initio Amateur

2017-8-26 11:02:20 | ʾȫ¥
2017-8-26 11:09 ༭

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

1eV +3
sobereva + 3

鿴ȫ

æ
ظ

ٱ

229

Level 3

2017-8-26 12:28:01 | ʾȫ¥
ƪĺü飬ϸ룬ѡ˺ʵĻ£ʹӼνṹܻı仯һ棬˼ѧϵıʣǾdE/drƫ⣬ϾһΧڿ໥Խṹ仯ʵʲǺܴġıˣлSob
׿
ظ

ٱ

1553

Level 5 ()

2017-8-26 13:00:01 | ʾȫ¥
˫ԭӷӻ
ǶԭӷӵҲͺܴ
ظ

ٱ

569

Level 4 ()

2017-8-26 14:08:40 | ʾȫ¥
ллsobʦǰԹ˲ٹллʦӣ̣ܽ
ظ

ٱ

35741

Ա

 ¥| 2017-8-26 17:36:00 | ʾȫ¥
ұǸ 2017-8-26 08:33
16-31Gĺ
2ȵORCAļһεʱ򣬹ƴһĻҲʤˣ ...

1 Ȼ
2 ʱֻdef2-SVPˮƽоϵѣȻûҪڲҪdef2-TZVPʱҪdef2-TZVP
Ȼѧоģhttp://www.keinsci.com  ڼ㻯ѧķչʹڿӻѧӶѧMultiwfnѵӭ롰΢ŹںŻȡѵϢͼ㻯ѧѶ
˼ҹſBloghttp://sobereva.comԭ㻯ѧزģ
Multiwfnҳhttp://sobereva.com/multiwfnеӻѧ
㻯ѧ̳http://bbs.keinsci.comˮƽۺԼ㻯ѧ̳
˼ҹQQȺ1ţ186163952ţ466017436ۡ㻯ѧȺ۷ͬɼһɶ룬Ϣעо򣬷һŲоۡ㻯ѧ޹ӣ˷ѱĿλ

˺ΪSobereva
Money and papers are rubbish, get a real life!
ظ

ٱ

35741

Ա

 ¥| 2017-8-26 17:38:24 | ʾȫ¥
smutao 2017-8-26 13:00
˫ԭӷӻ
ǶԭӷӵҲͺܴ


ϵͱ߷ڴӰ칹໥õȣdef2-SVPжdef2-SVPdef2-TZVPŻ飬ǰC-C1.555251.55383󲿷Ƶ10еϵܲö㣬Ҳ0.01
Ȼѧоģhttp://www.keinsci.com  ڼ㻯ѧķչʹڿӻѧӶѧMultiwfnѵӭ롰΢ŹںŻȡѵϢͼ㻯ѧѶ
˼ҹſBloghttp://sobereva.comԭ㻯ѧزģ
Multiwfnҳhttp://sobereva.com/multiwfnеӻѧ
㻯ѧ̳http://bbs.keinsci.comˮƽۺԼ㻯ѧ̳
˼ҹQQȺ1ţ186163952ţ466017436ۡ㻯ѧȺ۷ͬɼһɶ룬Ϣעо򣬷һŲоۡ㻯ѧ޹ӣ˷ѱĿλ

˺ΪSobereva
Money and papers are rubbish, get a real life!
ظ

ٱ

6574

Level 6 (һͨ)

ϯȹ

2017-8-26 18:39:21 | ʾȫ¥
sobereva 2017-8-26 17:36
1 Ȼ
2 ʱֻdef2-SVPˮƽоϵѣȻûҪڲҪdef2-TZVPʱ ...

Ȼ鶼˼Ϊʲô6-31GûУ
She doesn't love me.
Even so,
my heart has been taken away by her.
ظ

ٱ

35741

Ա

 ¥| 2017-8-26 18:53:34 | ʾȫ¥
ұǸ 2017-8-26 18:39
Ȼ鶼˼Ϊʲô6-31GûУ


ⲻרΪ6-31GŰѼժ
Ȼѧоģhttp://www.keinsci.com  ڼ㻯ѧķչʹڿӻѧӶѧMultiwfnѵӭ롰΢ŹںŻȡѵϢͼ㻯ѧѶ
˼ҹſBloghttp://sobereva.comԭ㻯ѧزģ
Multiwfnҳhttp://sobereva.com/multiwfnеӻѧ
㻯ѧ̳http://bbs.keinsci.comˮƽۺԼ㻯ѧ̳
˼ҹQQȺ1ţ186163952ţ466017436ۡ㻯ѧȺ۷ͬɼһɶ룬Ϣעо򣬷һŲоۡ㻯ѧ޹ӣ˷ѱĿλ

˺ΪSobereva
Money and papers are rubbish, get a real life!
ظ

ٱ

6574

Level 6 (һͨ)

ϯȹ

2017-8-26 18:54:33 | ʾȫ¥
sobereva 2017-8-26 18:53
ⲻרΪ6-31GŰѼժ

ԭǷȥ
She doesn't love me.
Even so,
my heart has been taken away by her.
ظ

ٱ

980

Level 4 ()

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

ҼǵһƪJOCᵽ[1.1.1]propellaneǸתغϵ̼-̼ļM06-2XĽСXʵõĽʵֵ1.60 Angstrom
ظ

ٱ

35741

Ա

 ¥| 2017-8-27 18:17:35 | ʾȫ¥
Daniel_Arndt 2017-8-27 13:12
ҼǵһƪJOCᵽ[1.1.1]propellaneǸתغϵ̼-̼ļM06-2XĽ ...


ҶʵֵʵȽϻɣַ˫ӻԼжлӽṹŻֵõPBE0def2-TZVPǸ1.6С0.3һ߸
CCSD/def2-TZVPŻ1.5527
Ȼѧоģhttp://www.keinsci.com  ڼ㻯ѧķչʹڿӻѧӶѧMultiwfnѵӭ롰΢ŹںŻȡѵϢͼ㻯ѧѶ
˼ҹſBloghttp://sobereva.comԭ㻯ѧزģ
Multiwfnҳhttp://sobereva.com/multiwfnеӻѧ
㻯ѧ̳http://bbs.keinsci.comˮƽۺԼ㻯ѧ̳
˼ҹQQȺ1ţ186163952ţ466017436ۡ㻯ѧȺ۷ͬɼһɶ룬Ϣעо򣬷һŲоۡ㻯ѧ޹ӣ˷ѱĿλ

˺ΪSobereva
Money and papers are rubbish, get a real life!
ظ

ٱ

12һҳ
б

ֹ

ֻ|Ȼѧо| 11010502035419|㻯ѧ ¸ˮƽ㻯ѧ̳ ( ICP14038949-1 )

GMT+8, 2018-11-17 07:19 , Processed in 0.124349 second(s), 27 queries .

ٻظ ض б