 |
 |
 |
| 24小時(shí)熱門(mén)版塊排行榜 |
- >論壇更新日志 (3734)
- >考研 (864)
- >導(dǎo)師招生 (727)
- >蟲(chóng)友互識(shí) (232)
- >文獻(xiàn)求助 (106)
- >休閑灌水 (87)
- >碩博家園 (58)
- >招聘信息布告欄 (41)
- >考博 (40)
- >綠色求助(高懸賞) (24)
- >博后之家 (22)
- >論文投稿 (18)
- >基金申請(qǐng) (15)
- >教師之家 (9)
- >攻關(guān)文獻(xiàn)(高獎(jiǎng)勵(lì)) (8)
- >外文書(shū)籍求助 (8)
 |
 |
 |
||
 |
 |
 |
 |
 |
| 1 | 1/1 | 返回列表 |
| 查看: 1063 | 回復(fù): 0 | ||
crystalzjy銅蟲(chóng) (小有名氣)
|
[求助]
自旋極化單重態(tài)計(jì)算問(wèn)題
|
|
按照帖子http://www.gaoyang168.com/bbs/viewthread.php?tid=7812591&fpage=1&target=blank 里的視頻一步一步做的，但就是報(bào)錯(cuò)（ This type of calculation cannot be archived.），懇請(qǐng)牛人幫忙看看 輸入文件 %nosave %chk=E:\gaussian\gaussian input files\liuzhaocai\20151110\test4.chk # stable ub3lyp/6-31g nosymm guess=(only,fragment=8) geom=connectivity Title Card Required -2 1 3 6 3 -6 -2 1 -2 1 -1 1 -1 1 -1 1 -1 1 O(Fragment=3) -1.32185002 -0.01118898 -0.14334196 O(Fragment=4) 1.32185002 0.01118898 -0.14334196 Fe(Fragment=2) -0.01516263 1.24991719 -0.02242256 Fe(Fragment=1) 0.01516263 -1.24991719 -0.02242256 O(Fragment=8) -0.01780183 2.24414320 1.50201429 H(Fragment=8) 0.16467936 3.16156116 1.28603998 O(Fragment=7) -0.02272816 2.51440870 -1.33139314 H(Fragment=7) 0.27934856 3.35091188 -0.96999022 O(Fragment=5) 0.01780183 -2.24414320 1.50201429 H(Fragment=5) -0.16467936 -3.16156116 1.28603998 O(Fragment=6) 0.02272816 -2.51440870 -1.33139314 H(Fragment=6) -0.27934856 -3.35091188 -0.96999022 1 3 1.0 4 1.0 2 3 1.0 4 1.0 3 5 1.0 7 1.0 4 9 1.0 11 1.0 5 6 1.0 6 7 8 1.0 8 9 10 1.0 10 11 12 1.0 12 輸出文件末尾： --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- Counterpoise: doing MCBS calculation for fragment 8 Basis read from rwf: (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 11 basis functions, 26 primitive gaussians, 11 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 4.4098100701 Hartrees. NAtoms= 12 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 11 RedAO= T NBF= 11 NBsUse= 11 1.00D-06 NBFU= 11 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -18.94497 -0.95634 -0.47576 -0.34599 -0.34599 Alpha virt. eigenvalues -- 0.04051 0.73090 0.74808 0.74809 0.81560 Alpha virt. eigenvalues -- 1.16531 Beta occ. eigenvalues -- -18.94497 -0.95634 -0.47576 -0.34599 -0.34599 Beta virt. eigenvalues -- 0.04051 0.73090 0.74808 0.74809 0.81560 Beta virt. eigenvalues -- 1.16531 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -18.94497 -0.95634 -0.47576 -0.34599 -0.34599 1 1 O 1S 0.99482 -0.22160 0.07223 0.00000 0.00000 2 2S 0.02856 0.50881 -0.16078 0.00000 0.00000 3 2PX 0.00020 0.02286 0.11052 0.47524 0.47722 4 2PY 0.00100 0.11489 0.55564 0.02182 -0.20086 5 2PZ -0.00023 -0.02705 -0.13081 0.49424 -0.45001 6 3S -0.01193 0.48462 -0.28343 0.00000 0.00000 7 3PX -0.00044 0.00858 0.05748 0.31922 0.32056 8 3PY -0.00222 0.04316 0.28900 0.01466 -0.13492 9 3PZ 0.00052 -0.01016 -0.06804 0.33199 -0.30228 10 2 H 1S -0.00016 0.16924 0.27153 0.00000 0.00000 11 2S 0.00415 -0.00907 0.11700 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.04051 0.73090 0.74808 0.74809 0.81560 1 1 O 1S 0.07347 -0.00595 0.00000 0.00000 -0.07101 2 2S -0.16898 0.20440 -0.00001 0.00000 0.56079 3 2PX -0.06540 -0.14245 -0.91333 -0.00100 -0.09112 4 2PY -0.32881 -0.71597 0.17239 -0.21298 -0.45815 5 2PZ 0.07741 0.16854 -0.03953 -0.90559 0.10786 6 3S -0.81345 -0.07947 0.00001 0.00000 -0.31813 7 3PX -0.10009 0.08851 1.04072 0.00114 0.21249 8 3PY -0.50320 0.44475 -0.19641 0.24269 1.06834 9 3PZ 0.11846 -0.10469 0.04504 1.03190 -0.25151 10 2 H 1S 0.19381 1.01286 -0.00005 -0.00001 -0.96512 11 2S 1.45322 -0.94026 0.00004 0.00001 0.30383 11 V Eigenvalues -- 1.16531 1 1 O 1S 0.06757 2 2S -1.51380 3 2PX -0.07106 4 2PY -0.35724 5 2PZ 0.08410 6 3S 2.29000 7 3PX 0.20690 8 3PY 1.04017 9 3PZ -0.24487 10 2 H 1S -0.36288 11 2S -1.07859 Beta Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -18.94497 -0.95634 -0.47576 -0.34599 -0.34599 1 1 O 1S 0.99482 -0.22160 0.07223 0.00000 0.00000 2 2S 0.02856 0.50881 -0.16078 0.00000 0.00000 3 2PX 0.00020 0.02286 0.11052 0.47524 0.47722 4 2PY 0.00100 0.11489 0.55564 0.02182 -0.20086 5 2PZ -0.00023 -0.02705 -0.13081 0.49424 -0.45001 6 3S -0.01193 0.48462 -0.28343 0.00000 0.00000 7 3PX -0.00044 0.00858 0.05748 0.31922 0.32056 8 3PY -0.00222 0.04316 0.28900 0.01466 -0.13492 9 3PZ 0.00052 -0.01016 -0.06804 0.33199 -0.30228 10 2 H 1S -0.00016 0.16924 0.27153 0.00000 0.00000 11 2S 0.00415 -0.00907 0.11700 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.04051 0.73090 0.74808 0.74809 0.81560 1 1 O 1S 0.07347 -0.00595 0.00000 0.00000 -0.07101 2 2S -0.16898 0.20440 -0.00001 0.00000 0.56079 3 2PX -0.06540 -0.14245 -0.91333 -0.00100 -0.09112 4 2PY -0.32881 -0.71597 0.17239 -0.21298 -0.45815 5 2PZ 0.07741 0.16854 -0.03953 -0.90559 0.10786 6 3S -0.81345 -0.07947 0.00001 0.00000 -0.31813 7 3PX -0.10009 0.08851 1.04072 0.00114 0.21249 8 3PY -0.50320 0.44475 -0.19641 0.24269 1.06834 9 3PZ 0.11846 -0.10469 0.04504 1.03190 -0.25151 10 2 H 1S 0.19381 1.01286 -0.00005 -0.00001 -0.96512 11 2S 1.45322 -0.94026 0.00004 0.00001 0.30383 11 V Eigenvalues -- 1.16531 1 1 O 1S 0.06757 2 2S -1.51380 3 2PX -0.07106 4 2PY -0.35724 5 2PZ 0.08410 6 3S 2.29000 7 3PX 0.20690 8 3PY 1.04017 9 3PZ -0.24487 10 2 H 1S -0.36288 11 2S -1.07859 Alpha Density Matrix: 1 2 3 4 5 1 1 O 1S 1.04399 2 2S -0.09596 0.28556 3 2PX 0.00312 -0.00613 0.46633 4 2PY 0.01566 -0.03085 -0.02145 0.36276 5 2PZ -0.00369 0.00726 0.00505 0.02539 0.46462 6 3S -0.13974 0.29181 -0.02025 -0.10182 0.02397 7 3PX 0.00181 -0.00489 0.31123 -0.02450 0.00577 8 3PY 0.00910 -0.02457 -0.02450 0.19296 0.02899 9 3PZ -0.00214 0.00578 0.00577 0.02899 0.30928 10 2 H 1S -0.01805 0.04245 0.03388 0.17032 -0.04010 11 2S 0.01459 -0.02331 0.01272 0.06397 -0.01506 6 7 8 9 10 6 3S 0.31534 7 3PX -0.01213 0.20804 8 3PY -0.06097 -0.02159 0.10381 9 3PZ 0.01435 0.00508 0.02555 0.20632 10 2 H 1S 0.00506 0.01706 0.08578 -0.02019 0.10237 11 2S -0.03761 0.00665 0.03341 -0.00787 0.03023 11 11 2S 0.01379 Beta Density Matrix: 1 2 3 4 5 1 1 O 1S 1.04399 2 2S -0.09596 0.28556 3 2PX 0.00312 -0.00613 0.46633 4 2PY 0.01566 -0.03085 -0.02145 0.36276 5 2PZ -0.00369 0.00726 0.00505 0.02539 0.46462 6 3S -0.13974 0.29181 -0.02025 -0.10182 0.02397 7 3PX 0.00181 -0.00489 0.31123 -0.02450 0.00577 8 3PY 0.00910 -0.02457 -0.02450 0.19296 0.02899 9 3PZ -0.00214 0.00578 0.00577 0.02899 0.30928 10 2 H 1S -0.01805 0.04245 0.03388 0.17032 -0.04010 11 2S 0.01459 -0.02331 0.01272 0.06397 -0.01506 6 7 8 9 10 6 3S 0.31534 7 3PX -0.01213 0.20804 8 3PY -0.06097 -0.02159 0.10381 9 3PZ 0.01435 0.00508 0.02555 0.20632 10 2 H 1S 0.00506 0.01706 0.08578 -0.02019 0.10237 11 2S -0.03761 0.00665 0.03341 -0.00787 0.03023 11 11 2S 0.01379 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.08797 2 2S -0.04485 0.57111 3 2PX 0.00000 0.00000 0.93266 4 2PY 0.00000 0.00000 0.00000 0.72552 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.92924 6 3S -0.04675 0.44568 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.31218 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.19354 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.31022 10 2 H 1S -0.00125 0.02099 0.00369 0.09319 0.00516 11 2S 0.00201 -0.01769 0.00071 0.01807 0.00100 6 7 8 9 10 6 3S 0.63068 7 3PX 0.00000 0.41608 8 3PY 0.00000 0.00000 0.20762 9 3PZ 0.00000 0.00000 0.00000 0.41264 10 2 H 1S 0.00432 0.00378 0.09565 0.00530 0.20474 11 2S -0.05135 0.00122 0.03074 0.00170 0.03980 11 11 2S 0.02758 Gross orbital populations: Total Alpha Beta Spin 1 1 O 1S 1.99713 0.99857 0.99857 0.00000 2 2S 0.97525 0.48762 0.48762 0.00000 3 2PX 1.24925 0.62462 0.62462 0.00000 4 2PY 1.03033 0.51516 0.51516 0.00000 5 2PZ 1.24563 0.62282 0.62282 0.00000 6 3S 0.98256 0.49128 0.49128 0.00000 7 3PX 0.73326 0.36663 0.36663 0.00000 8 3PY 0.52755 0.26378 0.26378 0.00000 9 3PZ 0.72987 0.36493 0.36493 0.00000 10 2 H 1S 0.47538 0.23769 0.23769 0.00000 11 2S 0.05380 0.02690 0.02690 0.00000 Condensed to atoms (all electrons): 1 2 1 O 9.253583 0.217245 2 H 0.217245 0.311927 Mulliken atomic charges: 1 1 O 0.000000 2 O 0.000000 3 Fe 0.000000 4 Fe 0.000000 5 O -1.470828 6 H 0.470828 7 O 0.000000 8 H 0.000000 9 O 0.000000 10 H 0.000000 11 O 0.000000 12 H 0.000000 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 O 0.000000 3 Fe 0.000000 4 Fe 0.000000 5 O -1.000000 7 O 0.000000 9 O 0.000000 11 O 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Condensed to fragments (all electrons): 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 0.000000 7 0.000000 8 -1.000000 Atomic-Atomic Spin Densities. 1 2 1 O 0.000000 0.000000 2 H 0.000000 0.000000 Mulliken atomic spin densities: 1 1 O 0.000000 2 O 0.000000 3 Fe 0.000000 4 Fe 0.000000 5 O 0.000000 6 H 0.000000 7 O 0.000000 8 H 0.000000 9 O 0.000000 10 H 0.000000 11 O 0.000000 12 H 0.000000 Sum of Mulliken atomic spin densities = 0.00000 N-N= 4.409810070114D+00 E-N=-2.977920851897D+02 KE= 1.175712759356D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.944971 29.108870 2 O -0.956341 2.839253 3 O -0.475764 2.261851 4 O -0.345995 2.490229 5 O -0.345992 2.490223 6 V 0.040507 1.245042 7 V 0.730898 3.333305 8 V 0.748084 3.358962 9 V 0.748086 3.358965 10 V 0.815597 2.616103 11 V 1.165310 3.600616 Orbital energies and kinetic energies (beta): 1 2 1 O -18.944971 29.108870 2 O -0.956341 2.839253 3 O -0.475764 2.261851 4 O -0.345995 2.490229 5 O -0.345992 2.490223 6 V 0.040507 1.245042 7 V 0.730898 3.333305 8 V 0.748084 3.358962 9 V 0.748086 3.358965 10 V 0.815597 2.616103 11 V 1.165310 3.600616 Total kinetic energy from orbitals= 7.838085062375D+01 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- FinFrg: NACore= 24 NAVal2= 24 NAVal1= 5 NBCore= 24 NBVal2= 24 NBVal1= 5 This type of calculation cannot be archived. IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 17:38:20 2016. |
回復(fù)此樓» 本帖附件資源列表
-
歡迎監(jiān)督和反饋：小木蟲(chóng)僅提供交流平臺(tái)，不對(duì)該內(nèi)容負(fù)責(zé)。
本內(nèi)容由用戶自主發(fā)布，如果其內(nèi)容涉及到知識(shí)產(chǎn)權(quán)問(wèn)題，其責(zé)任在于用戶本人，如對(duì)版權(quán)有異議，請(qǐng)聯(lián)系郵箱：xiaomuchong@tal.com - 附件 1 : TEST4.LOG
2016-01-25 17:12:20, 992.79 K
» 猜你喜歡
七嗪類(lèi)物質(zhì)合成求助
已經(jīng)有0人回復(fù)
-
[電子教材]天津大學(xué)物理化學(xué)（第七版）上、下冊(cè)
已經(jīng)有4人回復(fù)
-
物理化學(xué)論文潤(rùn)色/翻譯怎么收費(fèi)?
已經(jīng)有83人回復(fù)
-
陰離子交換膜電解二氧化碳還原
已經(jīng)有0人回復(fù)
-
九江學(xué)院2026年最新高層次人才招聘公告
已經(jīng)有0人回復(fù)
-
深圳信息職業(yè)技術(shù)學(xué)院2026年教師招聘公告（最新）
已經(jīng)有0人回復(fù)
-
研究生招生
已經(jīng)有0人回復(fù)
-
山西大學(xué)資源與環(huán)境工程研究所化工分離/環(huán)境功能材料小組招收2026年博士生
已經(jīng)有3人回復(fù)
-
一志愿南師大0703化學(xué) 275求調(diào)劑
已經(jīng)有5人回復(fù)
-
A 區(qū)過(guò)線就可申！重慶雙非公辦高校 0856調(diào)劑，接受跨專(zhuān)業(yè)！納米材料 / 潤(rùn)滑熱門(mén)方向
已經(jīng)有0人回復(fù)
-
歡迎調(diào)劑長(zhǎng)江師范學(xué)院湯老師課題組的碩士研究生
已經(jīng)有0人回復(fù)
相關(guān)版塊跳轉(zhuǎn)
我要訂閱樓主 crystalzjy 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] 085600，材料與化工321分，求調(diào)劑 +12 | 大饞小子 2026-03-27 | 12/600 |
|
|---|---|---|---|---|
|
[考研] 354求調(diào)劑 +4 | lxb598 2026-03-31 | 5/250 |
|
|
|
[考研] 生物學(xué)327，求調(diào)劑 +5 | 書(shū)上的梅子 2026-04-01 | 6/300 |
|
|
|
[考研] 找調(diào)劑 +5 | 楚喬喬 2026-04-01 | 5/250 |
|
|
|
[考研] 求調(diào)劑 +4 | 圖鑒212 2026-03-30 | 5/250 |
|
|
|
[考研] 086000生物與醫(yī)藥 初試274求調(diào)劑 +5 | 小叮當(dāng)來(lái)了 2026-03-30 | 6/300 |
|
|
|
[碩博家園] 博一被送出聯(lián)培感覺(jué)不適應(yīng)怎么辦 +3 | 全村的狗 2026-03-31 | 3/150 |
|
|
|
[考研] 080200學(xué)碩，機(jī)械工程專(zhuān)業(yè)277分，求帶走！ +4 | 瓶子PZ 2026-03-31 | 4/200 |
|
|
|
[考研] 張芳銘-中國(guó)農(nóng)業(yè)大學(xué)-環(huán)境工程專(zhuān)碩-298 +9 | 手機(jī)用戶 2026-03-26 | 9/450 |
|
|
|
[考研] 070300化學(xué)354求調(diào)劑 +15 | 101次希望 2026-03-28 | 15/750 |
|
|
|
[考研] 085601英二數(shù)二求調(diào)劑 總分325 +4 | 余航航 2026-03-31 | 4/200 |
|
|
|
[考研] 266分，求材料冶金能源化工等調(diào)劑 +8 | 哇呼哼呼哼 2026-03-27 | 10/500 |
|
|
|
[考研] 22408 359分調(diào)劑 +4 | Qshers 2026-03-27 | 8/400 |
|
|
|
[考研] 297 地理學(xué)070500 復(fù)試求調(diào)劑 +3 | 小圓圈圈ooo 2026-03-30 | 3/150 |
|
|
|
[考研] 0703化學(xué)321分求調(diào)劑 +10 | 三dd. 2026-03-30 | 11/550 |
|
|
|
[考研] 材料化工340求調(diào)劑 +3 | jhx777 2026-03-30 | 3/150 |
|
|
|
[考研] 356求調(diào)劑 +4 | gysy?s?a 2026-03-28 | 4/200 |
|
|
|
[考研] 求調(diào)劑 +7 | 爭(zhēng)取九點(diǎn)睡 2026-03-28 | 8/400 |
|
|
|
[考研] 304求調(diào)劑 +6 | 曼殊2266 2026-03-27 | 6/300 |
|
|
|
[考研] 330一志愿中國(guó)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 |
|