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wyxka新蟲(chóng) (小有名氣)
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[求助]
結(jié)構(gòu)優(yōu)化的結(jié)果分析 已有1人參與
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我是一個(gè)新手，因?yàn)橐獙?xiě)畢業(yè)論文學(xué)習(xí)了高斯軟件的使用，但由于對(duì)高斯的掌握有限，對(duì)結(jié)構(gòu)優(yōu)化后英文的輸出結(jié)果有疑惑，希望各位大佬能不吝賜教。 Orbital symmetries（軌道對(duì)稱(chēng)性）: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 這一部分內(nèi)容是什么意思，是與軌道相關(guān)的嗎? The electronic state（電子態(tài)） is 1-A. 1-A是什么意思，代表什么樣的狀態(tài)？ Alpha occ. eigenvalues（特征值） -- -87.81272 -87.80942 -87.79886 -87.79788 -87.79500 Alpha occ. eigenvalues -- -87.79305 -87.78989 -87.78779 -18.93094 -18.93024 Alpha occ. eigenvalues -- -18.89210 -18.89187 -18.88584 -18.88562 -18.87261 Alpha occ. eigenvalues -- -18.87234 -18.87068 -18.86485 -14.17872 -14.17695 Alpha occ. eigenvalues -- -10.09263 -10.08566 -10.06862 -10.06843 -10.06546 Alpha occ. eigenvalues -- -10.06390 -10.06250 -10.06229 -10.05776 -10.05434 Alpha occ. eigenvalues -- -10.05410 -10.05329 -10.05305 -10.05251 -10.05226 Alpha occ. eigenvalues -- -10.05224 -10.04945 -10.04924 -10.04054 -10.03922 Alpha occ. eigenvalues -- -10.02004 -10.01641 -10.01560 -10.01553 -10.01530 Alpha occ. eigenvalues -- -10.01489 -10.01460 -10.01295 -10.01222 -10.01205 Alpha occ. eigenvalues -- -10.01169 -10.01050 -10.00987 -10.00940 -10.00937 Alpha occ. eigenvalues -- -10.00853 -10.00808 -10.00740 -10.00632 -10.00471 Alpha occ. eigenvalues -- -10.00422 -10.00409 -10.00394 -10.00247 -10.00174 Alpha occ. eigenvalues -- -9.99981 -9.99958 -9.99940 -9.99894 -9.99890 Alpha occ. eigenvalues -- -9.99879 -9.99851 -9.99815 -9.99813 -9.99806 Alpha occ. eigenvalues -- -9.99793 -9.99756 -9.99710 -9.99663 -9.99658 Alpha occ. eigenvalues -- -9.99580 -9.99557 -9.99533 -9.99478 -9.99414 Alpha occ. eigenvalues -- -9.99400 -9.99342 -9.99325 -9.99280 -9.99280 Alpha occ. eigenvalues -- -9.99189 -9.99017 -9.99006 -9.98982 -9.98925 Alpha occ. eigenvalues -- -9.98880 -9.98800 -9.98667 -9.98486 -9.98416 Alpha occ. eigenvalues -- -9.98190 -9.97964 -9.97906 -9.97416 -7.69309 Alpha occ. eigenvalues -- -7.68954 -7.68054 -7.67933 -7.67638 -7.67464 Alpha occ. eigenvalues -- -7.67250 -7.67052 -5.64341 -5.63992 -5.63765 Alpha occ. eigenvalues -- -5.63381 -5.63099 -5.62977 -5.62812 -5.62670 Alpha occ. eigenvalues -- -5.62528 -5.62505 -5.62445 -5.62410 -5.62291 Alpha occ. eigenvalues -- -5.62105 -5.62093 -5.61939 -5.61695 -5.61497 Alpha occ. eigenvalues -- -5.61477 -5.61357 -5.61085 -5.60894 -5.60716 Alpha occ. eigenvalues -- -5.60515 -0.97882 -0.97770 -0.96805 -0.96392 Alpha occ. eigenvalues -- -0.95434 -0.95409 -0.94619 -0.94594 -0.93029 Alpha occ. eigenvalues -- -0.93003 -0.88800 -0.87647 -0.84398 -0.83624 Alpha occ. eigenvalues -- -0.82652 -0.82001 -0.81838 -0.80766 -0.79002 Alpha occ. eigenvalues -- -0.78049 -0.77734 -0.77059 -0.76929 -0.76833 Alpha occ. eigenvalues -- -0.75254 -0.74511 -0.73735 -0.73309 -0.72963 Alpha occ. eigenvalues -- -0.72152 -0.72073 -0.71920 -0.71047 -0.70415 Alpha occ. eigenvalues -- -0.70084 -0.70053 -0.69916 -0.69843 -0.69343 Alpha occ. eigenvalues -- -0.69149 -0.68730 -0.68396 -0.68324 -0.68243 Alpha occ. eigenvalues -- -0.68193 -0.67458 -0.66759 -0.66494 -0.66309 Alpha occ. eigenvalues -- -0.66080 -0.65841 -0.65612 -0.65155 -0.64971 Alpha occ. eigenvalues -- -0.64967 -0.64087 -0.63997 -0.63869 -0.63386 Alpha occ. eigenvalues -- -0.63091 -0.62391 -0.62100 -0.61319 -0.61095 Alpha occ. eigenvalues -- -0.60736 -0.60154 -0.59252 -0.58870 -0.58814 Alpha occ. eigenvalues -- -0.58437 -0.58305 -0.58263 -0.58075 -0.57020 Alpha occ. eigenvalues -- -0.56064 -0.56012 -0.55694 -0.55533 -0.55333 Alpha occ. eigenvalues -- -0.54995 -0.54003 -0.53621 -0.53435 -0.52635 Alpha occ. eigenvalues -- -0.52339 -0.51901 -0.51719 -0.51418 -0.51090 Alpha occ. eigenvalues -- -0.50715 -0.50403 -0.49974 -0.49759 -0.49497 Alpha occ. eigenvalues -- -0.48773 -0.48373 -0.48242 -0.47982 -0.47451 Alpha occ. eigenvalues -- -0.46868 -0.46553 -0.46087 -0.45974 -0.45636 Alpha occ. eigenvalues -- -0.45518 -0.44868 -0.44850 -0.44351 -0.44193 Alpha occ. eigenvalues -- -0.43782 -0.43479 -0.43330 -0.43309 -0.43300 Alpha occ. eigenvalues -- -0.42849 -0.42638 -0.42444 -0.42249 -0.42204 Alpha occ. eigenvalues -- -0.42099 -0.42021 -0.41892 -0.41829 -0.41331 Alpha occ. eigenvalues -- -0.41309 -0.40795 -0.40691 -0.40491 -0.40461 Alpha occ. eigenvalues -- -0.40212 -0.40121 -0.40015 -0.39831 -0.39548 Alpha occ. eigenvalues -- -0.39243 -0.39023 -0.38936 -0.38812 -0.38640 Alpha occ. eigenvalues -- -0.38595 -0.38452 -0.38151 -0.37997 -0.37697 Alpha occ. eigenvalues -- -0.37572 -0.37403 -0.37284 -0.37208 -0.37083 Alpha occ. eigenvalues -- -0.36995 -0.36718 -0.36704 -0.36370 -0.36312 Alpha occ. eigenvalues -- -0.36192 -0.35929 -0.35866 -0.35777 -0.35709 Alpha occ. eigenvalues -- -0.35527 -0.35439 -0.35196 -0.35066 -0.34937 Alpha occ. eigenvalues -- -0.34860 -0.34809 -0.34737 -0.34647 -0.34576 Alpha occ. eigenvalues -- -0.34471 -0.34327 -0.34262 -0.34204 -0.34048 Alpha occ. eigenvalues -- -0.33972 -0.33905 -0.33785 -0.33744 -0.33671 Alpha occ. eigenvalues -- -0.33428 -0.33389 -0.33360 -0.33173 -0.33004 Alpha occ. eigenvalues -- -0.32923 -0.32730 -0.32692 -0.32629 -0.32516 Alpha occ. eigenvalues -- -0.32431 -0.32203 -0.32139 -0.31968 -0.31785 Alpha occ. eigenvalues -- -0.31737 -0.31624 -0.31613 -0.31493 -0.31470 Alpha occ. eigenvalues -- -0.31354 -0.31277 -0.31062 -0.31053 -0.30900 Alpha occ. eigenvalues -- -0.30839 -0.30816 -0.30771 -0.30742 -0.30443 Alpha occ. eigenvalues -- -0.30335 -0.30293 -0.30088 -0.30029 -0.29899 Alpha occ. eigenvalues -- -0.29766 -0.29663 -0.29158 -0.28881 -0.28742 Alpha occ. eigenvalues -- -0.28672 -0.28348 -0.28235 -0.28138 -0.27967 Alpha occ. eigenvalues -- -0.27909 -0.27875 -0.27800 -0.27393 -0.27240 Alpha occ. eigenvalues -- -0.27105 -0.26979 -0.26765 -0.26598 -0.26377 Alpha occ. eigenvalues -- -0.26334 -0.26258 -0.26106 -0.26043 -0.25614 Alpha occ. eigenvalues -- -0.25477 -0.25261 -0.25180 -0.24933 -0.24887 Alpha occ. eigenvalues -- -0.24699 -0.24594 -0.24453 -0.24322 -0.24012 Alpha occ. eigenvalues -- -0.23984 -0.23887 -0.23681 -0.23571 -0.23481 Alpha occ. eigenvalues -- -0.23160 -0.22560 -0.22534 -0.22422 -0.22369 Alpha occ. eigenvalues -- -0.22222 -0.21585 -0.20248 -0.19543 -0.18501 Alpha occ. eigenvalues -- -0.17724 -0.17490 -0.17044 -0.16301 -0.15704 Alpha occ. eigenvalues -- -0.15500 -0.15263 -0.14514 -0.14489 -0.14400 Alpha occ. eigenvalues -- -0.14372 -0.14349 -0.14130 -0.13883 -0.13757 Alpha occ. eigenvalues -- -0.13732 -0.13436 -0.12749 -0.11444 -0.10243 Alpha occ. eigenvalues -- -0.08909 Alpha virt. eigenvalues -- -0.00206 0.03289 0.04604 0.06139 0.08411 Alpha virt. eigenvalues -- 0.10776 0.11271 0.12873 0.14770 0.15218 Alpha virt. eigenvalues -- 0.16930 0.17212 0.18067 0.18643 0.18806 Alpha virt. eigenvalues -- 0.19159 0.19217 0.19711 0.19973 0.20249 Alpha virt. eigenvalues -- 0.20991 0.21524 0.21643 0.21992 0.22368 Alpha virt. eigenvalues -- 0.22564 0.22604 0.23029 0.23267 0.23473 Alpha virt. eigenvalues -- 0.24093 0.25182 0.25500 0.25704 0.26097 Alpha virt. eigenvalues -- 0.26331 0.26671 0.27285 0.27445 0.28137 Alpha virt. eigenvalues -- 0.28265 0.28297 0.29474 0.29541 0.30469 Alpha virt. eigenvalues -- 0.30634 0.30939 0.31146 0.31643 0.31785 Alpha virt. eigenvalues -- 0.32125 0.32535 0.32886 0.33123 0.33290 Alpha virt. eigenvalues -- 0.33418 0.33970 0.34303 0.34838 0.34941 Alpha virt. eigenvalues -- 0.35071 0.35127 0.35132 0.35210 0.35411 Alpha virt. eigenvalues -- 0.35784 0.35979 0.36079 0.36312 0.36474 Alpha virt. eigenvalues -- 0.36520 0.36698 0.36907 0.37040 0.37109 Alpha virt. eigenvalues -- 0.37335 0.37711 0.37713 0.37791 0.37846 Alpha virt. eigenvalues -- 0.37975 0.38132 0.38517 0.38786 0.38899 Alpha virt. eigenvalues -- 0.38994 0.39133 0.39350 0.39397 0.39643 Alpha virt. eigenvalues -- 0.39690 0.39993 0.40008 0.40221 0.40300 Alpha virt. eigenvalues -- 0.40537 0.40601 0.40686 0.40768 0.40875 Alpha virt. eigenvalues -- 0.40914 0.40950 0.41229 0.41369 0.41539 Alpha virt. eigenvalues -- 0.41610 0.41703 0.41787 0.41819 0.42019 Alpha virt. eigenvalues -- 0.42125 0.42186 0.42286 0.42313 0.42416 Alpha virt. eigenvalues -- 0.42790 0.42856 0.42933 0.43084 0.43381 Alpha virt. eigenvalues -- 0.43581 0.43608 0.43816 0.43878 0.43882 Alpha virt. eigenvalues -- 0.43961 0.44087 0.44115 0.44207 0.44363 Alpha virt. eigenvalues -- 0.44433 0.44631 0.44715 0.44838 0.44906 Alpha virt. eigenvalues -- 0.45252 0.45335 0.45484 0.45595 0.45749 Alpha virt. eigenvalues -- 0.45803 0.46006 0.46022 0.46079 0.46118 Alpha virt. eigenvalues -- 0.46245 0.46438 0.46528 0.46888 0.46969 Alpha virt. eigenvalues -- 0.47088 0.47147 0.47223 0.47388 0.47519 Alpha virt. eigenvalues -- 0.47695 0.47887 0.47961 0.47985 0.48063 Alpha virt. eigenvalues -- 0.48191 0.48246 0.48297 0.48465 0.48502 Alpha virt. eigenvalues -- 0.48782 0.48816 0.48888 0.49133 0.49159 Alpha virt. eigenvalues -- 0.49327 0.49363 0.49466 0.49524 0.49573 Alpha virt. eigenvalues -- 0.49704 0.49796 0.50024 0.50072 0.50092 Alpha virt. eigenvalues -- 0.50095 0.50146 0.50514 0.50600 0.51015 Alpha virt. eigenvalues -- 0.51198 0.51283 0.51511 0.51632 0.51770 Alpha virt. eigenvalues -- 0.52008 0.52090 0.52147 0.52449 0.52553 Alpha virt. eigenvalues -- 0.52982 0.53018 0.53244 0.53282 0.53731 Alpha virt. eigenvalues -- 0.53951 0.54041 0.54052 0.54248 0.54488 Alpha virt. eigenvalues -- 0.54746 0.54850 0.55061 0.55266 0.55436 Alpha virt. eigenvalues -- 0.55771 0.56005 0.56083 0.56216 0.56287 Alpha virt. eigenvalues -- 0.56516 0.56750 0.57383 0.57659 0.58088 Alpha virt. eigenvalues -- 0.58215 0.58372 0.58517 0.58760 0.58807 Alpha virt. eigenvalues -- 0.59038 0.59542 0.60168 0.61160 0.61527 Alpha virt. eigenvalues -- 0.62132 0.62230 0.63035 0.64201 0.64499 Alpha virt. eigenvalues -- 0.65211 0.69356 0.71007 0.71477 0.74125 Alpha virt. eigenvalues -- 0.74391 0.74981 0.75717 0.76051 0.76795 Alpha virt. eigenvalues -- 0.78237 0.79633 Condensed to atoms (all electrons): 這些軌道特征值是什么值？ 希望各位大佬不吝賜教@jiewei@jiewei |
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wyxka
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感謝參與，應(yīng)助指數(shù) +1
zhou2009: 金幣+5 2021-04-06 15:45:39
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感謝參與，應(yīng)助指數(shù) +1
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wyxka: 金幣+50, ★★★★★最佳答案 2021-04-18 17:41:26
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這里本身應(yīng)該算出來(lái)對(duì)稱(chēng)性的畫(huà)會(huì)使用特征標(biāo)表里的符號(hào)。但是你這個(gè)分子的對(duì)稱(chēng)類(lèi)被高斯認(rèn)為是C1 也就是沒(méi)有對(duì)稱(chēng)性。那自然所有的態(tài)都是A Eigenvalues是能量，單位是Hartree，也就是對(duì)應(yīng)著每個(gè)軌道的能量。 |
2樓2021-04-06 14:05:45
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