| 6 | 1/1 | 返回列表 |
| 查看: 1322 | 回復(fù): 5 | ||
mawenfeng415金蟲 (小有名氣)
|
[求助]
MOLPRO
|
|
!MRCI trans <2.1|DMZ|1.1> -0.678689002575 au = -1.724942395165 Debye !MRCI trans <3.1|DMZ|1.1> -0.479517099659 au = -1.218731070151 Debye !MRCI trans <3.1|DMZ|2.1> -1.463635605524 au = -3.719946982286 Debye !MRCI trans <4.1|DMZ|1.1> 0.000280474956 au = 0.000712849539 Debye !MRCI trans <4.1|DMZ|2.1> 0.968473179172 au = 2.461452062720 Debye !MRCI trans <4.1|DMZ|3.1> -0.816691585423 au = -2.075686999680 Debye !MRCI trans <5.1|DMZ|1.1> 0.172533051383 au = 0.438506552734 Debye !MRCI trans <5.1|DMZ|2.1> -0.500301954427 au = -1.271557441333 Debye !MRCI trans <5.1|DMZ|3.1> 3.196271605389 au = 8.123579986824 Debye !MRCI trans <5.1|DMZ|4.1> 0.539000865272 au = 1.369913819159 Debye !MRCI trans <9.1|DMZ|1.1> 0.134046837024 au = 0.340690760044 Debye !MRCI trans <9.1|DMZ|2.1> -0.182397839639 au = -0.463578701271 Debye !MRCI trans <9.1|DMZ|3.1> 0.417810809522 au = 1.061899597264 Debye !MRCI trans <9.1|DMZ|4.1> -0.404868599201 au = -1.029005934356 Debye !MRCI trans <9.1|DMZ|5.1> 1.322906835115 au = 3.362273553991 Debye !MRCI trans <8.1|DMZ|1.1> 0.081621569071 au = 0.207447747520 Debye !MRCI trans <8.1|DMZ|2.1> -0.467184493512 au = -1.187386765021 Debye !MRCI trans <8.1|DMZ|3.1> 0.085941130977 au = 0.218426259668 Debye !MRCI trans <8.1|DMZ|4.1> 0.587483239479 au = 1.493135651796 Debye !MRCI trans <8.1|DMZ|5.1> 1.148142806715 au = 2.918096794691 Debye !MRCI trans <8.1|DMZ|9.1> 0.612759782433 au = 1.557378007836 Debye ? Error ? No convergence. This error exit can be avoided using the NOCHECK option ? The problem occurs in 這個(gè)NOCHECK選項(xiàng)應(yīng)該加在哪兒呢?我的輸入文件如下: ***,LiCl memory,128,m gprint,basis,orbitals=6,civector geometry={Li;Cl,Li,rLiCl} rvec=[1.0,1.1,1.2,1.3,1.4,1.5,1.6,1.7,1.8,1.9,1.92,1.94,1.96,1.97,1.98,1.99,2.0,2.05,2.1,2.15,2.2,2.25,2.3,2.4,2.5,2.6,2.8,3.0,3.5,4.0,4.5,5.0,5.5,5.6,5.8,5.9,6.0,6.5,7.0,7.5,8.0,8.2,8.3,8.4,8.5,8.6,8.7,8.8,9.0,10.0,11.0,12.0,13.0,14.0,15.0,16.0,17.0,18.0,19.0,20.0,25.0] ang do i=1,#rvec rLiCl=rvec(i) basis=avqz hf;check=0; ehf(i)=energy(i) {multi; occ,10,3,3,0;closed,5,1,1,0; wf,20,1,0;state,7;Lquant,0;} e1cas(i)=energy(1); e2cas(i)=energy(2); e3cas(i)=energy(3); e4cas(i)=energy(4); e5cas(i)=energy(5); e6cas(i)=energy(6); e7cas(i)=energy(7); {mrci;orbital,ignore_error=1; occ,10,3,3,0;closed,5,1,1,0;core,5,1,1,0; wf,20,1,0;option,nstati=14;state,7;} e1mrci(i)=energy(1); e1mrda(i)=energd(1); e2mrci(i)=energy(2); e2mrda(i)=energd(2); e3mrci(i)=energy(3); e3mrda(i)=energd(3); e4mrci(i)=energy(4); e4mrda(i)=energd(4); e5mrci(i)=energy(5); e5mrda(i)=energd(5); e6mrci(i)=energy(6); e6mrda(i)=energd(6); e7mrci(i)=energy(7); e7mrda(i)=energd(7); table,rvec,ehf,e1mrda,e2mrda,e3mrda,e4mrda,e5mrda,e6mrda,e7mrda save,LiCl.tab title,Results for LiCl,basis $basis enddo 請(qǐng)高手指點(diǎn),必當(dāng)重謝! |

金蟲 (初入文壇)
金蟲 (小有名氣)

金蟲 (正式寫手)

金蟲 (正式寫手)

金蟲 (小有名氣)

| 6 | 1/1 | 返回列表 |
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[碩博家園] 求調(diào)劑 330分 085600材料與化工 +3 | gqhhh 2026-03-22 | 3/150 |
|
|---|---|---|---|---|
|
[考研] 一志愿鄭州大學(xué),080500學(xué)碩,總分317分求調(diào)劑 +5 | 舉個(gè)栗子oi 2026-03-24 | 6/300 |
|
|
[考研] 11408軟件工程求調(diào)劑 +3 | Qiu學(xué)ing 2026-03-28 | 3/150 |
|
|
[考研] 316求調(diào)劑 +7 | 江辭666 2026-03-26 | 7/350 |
|
|
[考研] 0856材料化工調(diào)劑 總分330 +11 | zhubinhao 2026-03-27 | 11/550 |
|
|
[考研] 299求調(diào)劑 +7 | 嗯嗯嗯嗯2 2026-03-27 | 7/350 |
|
|
[考研] 一志愿南京航空航天大學(xué)材料學(xué)碩求調(diào)劑 +3 | @taotao 2026-03-28 | 3/150 |
|
|
[考研] 086502化學(xué)工程342求調(diào)劑 +6 | 阿姨復(fù)古不過 2026-03-27 | 6/300 |
|
|
[考研] 331環(huán)境科學(xué)與工程求調(diào)劑 +3 | 熠然好運(yùn)氣 2026-03-27 | 3/150 |
|
|
[考研] 330一志愿中國海洋大學(xué) 化學(xué)工程 085602 有讀博意愿 求調(diào)劑 +3 | wywy.. 2026-03-27 | 4/200 |
|
|
[考研] 274求調(diào)劑 +17 | 顧九笙要謙虛 2026-03-24 | 23/1150 |
|
|
[考研] 279 分 求調(diào)劑 +4 | 睡個(gè)好覺_16 2026-03-24 | 4/200 |
|
|
[考研] 化學(xué)308分求調(diào)劑 +8 | 你好明天你好 2026-03-23 | 9/450 |
|
|
[考研] 一志愿211,335分,0856,求調(diào)劑院校和導(dǎo)師 +4 | 傾____蕭 2026-03-27 | 5/250 |
|
|
[考研] 調(diào)劑推薦 +5 | 清酒714 2026-03-26 | 6/300 |
|
|
[考研] 材料調(diào)劑 +8 | 匹克i 2026-03-23 | 8/400 |
|
|
[考研] 機(jī)械學(xué)碩310分,數(shù)一英一,一志愿211本科雙非找調(diào)劑信息 +3 | @357 2026-03-25 | 3/150 |
|
|
[考研] 網(wǎng)絡(luò)空間安全0839招調(diào)劑 +4 | w320357296 2026-03-25 | 6/300 |
|
|
[考研] 284求調(diào)劑 +15 | Zhao anqi 2026-03-22 | 15/750 |
|
|
[考研] 333求調(diào)劑 +3 | ALULU4408 2026-03-23 | 3/150 |
|