 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 1 | 1/1 | 返回列表 |
| 查看: 1367 | 回復(fù): 0 | |||
| 【懸賞金幣】回答本帖問題，作者DMSO-d6將贈(zèng)送您 20 個(gè)金幣 | |||
DMSO-d6新蟲 (正式寫手)
|
[求助]
Gauss結(jié)構(gòu)優(yōu)化
|
||
|
結(jié)構(gòu)優(yōu)化，一算到這就停了，類似結(jié)構(gòu)都是這種情況，不知道為什么，請(qǐng)高手指點(diǎn)： 下面是輸出文件的后面一段： There are 577 symmetry adapted cartesian basis functions of A symmetry. There are 540 symmetry adapted basis functions of A symmetry. 540 basis functions, 1088 primitive gaussians, 577 cartesian basis functions 134 alpha electrons 133 beta electrons nuclear repulsion energy 4316.0447581744 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 105798 LenC2= 11997 LenP2D= 42243. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 540 RedAO= T EigKep= 3.46D-04 NBF= 540 NBsUse= 540 1.00D-06 EigRej= -1.00D+00 NBFU= 540 ExpMin= 2.20D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 13 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 8 forward-backward iterations EnCoef did 5 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 輸入文件是： %nprocshared=8 %mem=3GB %chk=2_STO.chk #p opt freq b3lyp/genecp guess=read Title Card Required -1 2 Fe -0.03990700 -0.26285800 -0.14729100 N -1.50463300 0.94259900 -0.14982000 N 1.44738600 0.91544600 -0.13722900 N 1.22174300 -1.63068900 -0.24980100 N -1.32569500 -1.60672300 -0.21416800 C -3.80065300 -1.96248100 -0.09481500 H -3.68936400 -3.03353100 -0.15631700 C -5.05341200 -1.35825300 0.01936900 C -5.16055400 0.03683300 0.10430500 H -6.13582500 0.49855700 0.20291700 C -4.02504200 0.85041500 0.07087900 H -4.10485300 1.92106800 0.15087300 C -2.75148600 0.26921500 -0.05561700 C -2.64863800 -1.15985400 -0.12679000 C -0.83912700 -2.89958500 -0.28053900 C 0.71372500 -2.91134300 -0.30692000 O -1.51228300 -3.96307100 -0.30460700 O 1.36537900 -3.97858600 -0.36497500 C 3.69635000 -2.02690100 -0.25095400 H 3.56426900 -3.09437200 -0.33380400 C 2.55850200 -1.20686000 -0.21272800 C 2.69018600 0.21688100 -0.10747600 C 3.97675500 0.77578900 -0.03131500 H 4.07924300 1.84298700 0.07061800 C 5.10116200 -0.05648800 -0.07247100 H 6.08762000 0.38770600 -0.01233200 C 4.96524400 -1.44558400 -0.18095200 C -1.36010400 2.30441700 -0.07626700 C 1.32006100 2.28099600 -0.02536300 C -0.00422100 2.91764600 -0.55704700 C 0.00276400 4.41741300 -0.20608300 H -0.87889300 4.89710900 -0.62576400 H 0.90586100 4.88260600 -0.59689700 H -0.01405000 4.56874300 0.87227000 C 0.02277800 2.76747000 -2.11237200 H -0.85342700 3.25617300 -2.54382100 H 0.02090700 1.72011500 -2.40976400 H 0.91942500 3.24456100 -2.51450500 O -2.27103800 3.07855000 0.25945800 O 2.23585400 3.03903300 0.38946100 O 0.61215900 0.71808300 2.81390600 H 1.55425500 0.48908200 3.01670800 O 0.20955200 -0.36417900 2.01157400 H -0.73255300 -0.13520100 1.90880400 N 6.15820666 -2.30365250 -0.21914296 O 6.63729167 -2.56710937 -1.28661046 O 6.60477479 -2.70599395 0.81869471 N -6.26154682 -2.19484317 0.05714658 O -6.66677465 -2.56358778 1.12402832 O -6.79374489 -2.47523085 -0.98042594 C H O N 0 6-31g* **** Fe 0 lanl2dz **** Fe 0 lanl2dz 我用Linux計(jì)算的 |
回復(fù)此樓» 猜你喜歡
幫我的英語口語老師找學(xué)生
已經(jīng)有4人回復(fù)
-
計(jì)算三階力常數(shù)用thirdorder擴(kuò)胞時(shí)參數(shù)如何選擇？臨近原子數(shù)怎么取值
已經(jīng)有7人回復(fù)
-
物理學(xué)I論文潤(rùn)色/翻譯怎么收費(fèi)?
已經(jīng)有228人回復(fù)
-
2026年循環(huán)經(jīng)濟(jì)功能材料國(guó)際會(huì)議（ICFMCE 2026）
已經(jīng)有0人回復(fù)
-
2026年第五屆電氣、電子與信息工程國(guó)際會(huì)議（ISEEIE 2026）
已經(jīng)有0人回復(fù)
-
哈爾濱理工大學(xué)物理系招收物理學(xué)考研調(diào)劑
已經(jīng)有1人回復(fù)
-
0702一志愿吉大B區(qū)求調(diào)劑
已經(jīng)有2人回復(fù)
-
求調(diào)劑
已經(jīng)有0人回復(fù)
-
0702一志愿吉大B區(qū)求調(diào)劑有論文
已經(jīng)有0人回復(fù)
-
請(qǐng)問還有沒有用Latex寫文章的小伙伴們？
已經(jīng)有0人回復(fù)
相關(guān)版塊跳轉(zhuǎn)
我要訂閱樓主 DMSO-d6 的主題更新
| 1 | 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 | |
|---|---|---|---|---|
|
[考研] 材料與化工085600調(diào)劑求老師收留 +5 | jiaanl 2026-03-11 | 5/250 |
|
|---|---|---|---|---|
|
[文學(xué)芳草園] 伙伴們，祝我生日快樂吧 +3 | myrtle 2026-03-10 | 4/200 |
|
|
|
[考研] 材料與化工（0856）304求B區(qū)調(diào)劑 +6 | 邱gl 2026-03-10 | 9/450 |
|
|
|
[考研] 086000生物與醫(yī)藥319分求調(diào)劑 +4 | Tolkien 2026-03-07 | 8/400 |
|
|
|
[考研] 材料專碩調(diào)劑 +7 | 慕辰123 2026-03-05 | 10/500 |
|
|
|
[基金申請(qǐng)]
PDF在線壓縮軟件
 10+3
|
haxia 2026-03-08 | 4/200 |
|
|
|
[考研] 材料與化工 一志愿山大 321分 求調(diào)劑 +6 | 每天散步 2026-03-09 | 7/350 |
|
|
|
[考研] 家人們 調(diào)劑不迷路 看這里 +8 | likeihood 2026-03-09 | 13/650 |
|
|
|
[考研] 0703求調(diào)劑 +10 | c297914 2026-03-06 | 11/550 |
|
|
|
[考研] 【求調(diào)劑】293分環(huán)境工程求調(diào)劑材料/化工，服從調(diào)劑，抗壓能力強(qiáng)！ +13 | xiiiia 2026-03-04 | 14/700 |
|
|
|
[考研] 337求調(diào)劑 +3 | 睡醒，。 2026-03-09 | 3/150 |
|
|
|
[考研] 0817找調(diào)劑 +6 | kk扛 2026-03-08 | 6/300 |
|
|
|
[考研] 0703化學(xué)求調(diào)劑，總分309分，一志愿華南師范 +3 | 花與葉@ 2026-03-08 | 3/150 |
|
|
|
[考研] 288求調(diào)劑085600材料與化工 +13 | Daunrin 2026-03-07 | 15/750 |
|
|
|
[基金申請(qǐng)] 進(jìn)入個(gè)人成果庫(kù)好難，一下午都沒進(jìn)去 +6 | mi_dilee 2026-03-05 | 6/300 |
|
|
|
[考研] 322分 085600求調(diào)劑，有互聯(lián)網(wǎng)+國(guó)金及主持省級(jí)大創(chuàng)經(jīng)歷 +4 | 熊境喆 2026-03-05 | 4/200 |
|
|
|
[考研] 求調(diào)劑，不管什么專業(yè)，我是可塑造的人才一枚，希望遇到知己老師撈撈我 +4 | 13102137290 2026-03-06 | 5/250 |
|
|
|
[考研] 求調(diào)劑 +4 | 呼呼？~+123456 2026-03-05 | 5/250 |
|
|
|
[考研] 275求調(diào)劑 +4 | 大爆炸難民 2026-03-06 | 5/250 |
|
|
|
[考研] 化工282求調(diào)劑一志愿211 +5 | NA0912 2026-03-05 | 6/300 |
|