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发布时间: 2025-6-20 04:07
正文摘要:本帖最后由 水庐小亚 于 2025-6-20 04:10 编辑 各位老师，我尝试用Gaussian 计算某个polymer在neutral, polaron和bipolaron状态下的UV-Vis。我已经针对每个状态进行了Opt+freq（UM062X/6-31g*,scrf=DMSO），并已 ... |
水庐小亚 发表于 2025-7-2 09:02 耗硬盘多确实是ROCIS的硬伤。这种情况下最好的方法应该就是改用BDF做X-TDDFT了 |
sobereva 发表于 2025-6-22 07:33 我用orca尝试计算了Bipolaron的ROCIS，我预留了800G的磁盘空间，即使只设置了NRoots 10和MaxDim 5，最终因为爆满而aborting the run。想请教有什么办法能够完成计算吗，以下是我的输入inp文件。 ! UKS B3LYP def2-SVP TightSCF %pal nprocs 8 end %maxcore 3000 %rocis NRoots 10 MaxDim 5 ETol 1e-6 RTol 1e-6 MaxIter 50 NGuessMat 512 DoDFTCIS true DFTCIS_c 0.20 DoDipoleLength true DoDipoleVelocity true DecomposeFoscLength true DecomposeFoscVelocity true DoFullSemiclassical true end %output PrintLevel 4 end * xyz -2 3 C 11.54148800 -0.34734900 -0.45748300 C 10.65463200 0.73985900 -0.42923200 C 9.26920600 0.64181200 -0.48881700 C 8.74752000 -0.68912600 -0.58526100 C 9.62520200 -1.81495200 -0.60320900 C 10.98235500 -1.66014200 -0.54080000 C 8.38351900 1.76333200 -0.44704100 C 7.02818400 1.60970500 -0.51217900 C 6.47019400 0.29672900 -0.62665500 C 7.36106800 -0.78214800 -0.64721000 C 5.14606400 -0.27129200 -0.64755800 C 5.37214300 -1.75682500 -0.70917400 O 6.72380000 -1.99408900 -0.70952300 C 12.85813800 0.19800400 -0.31463000 C 12.66869200 1.65620600 -0.22914400 O 11.30749100 1.92817200 -0.30444400 O 13.45054500 2.57340600 -0.14159300 O 4.59850400 -2.66955700 -0.79213200 C 2.54225000 -0.30364300 -0.49127300 C 1.65578900 0.75674800 -0.62830100 C 0.26152100 0.66724700 -0.49749700 C -0.23867500 -0.62872000 -0.18702500 C 0.64656500 -1.72982500 -0.02396300 C 2.00163200 -1.58210200 -0.16713300 C -0.62404100 1.76814200 -0.66054700 C -1.97910400 1.62027700 -0.51692900 C -2.51957400 0.34185600 -0.19223900 C -1.63282900 -0.71832500 -0.05582500 C -3.85222600 -0.23073300 -0.02545600 C -3.61465600 -1.67906000 0.22572700 O -2.25331200 -1.90685000 0.20644400 C 3.87511200 0.26867700 -0.65650000 C 3.63820700 1.71687700 -0.90843000 O 2.27682000 1.94509800 -0.89020200 O 4.39284600 2.62173100 -1.14580300 O -4.36863400 -2.58442300 0.46321200 C 20.38430100 -0.68067500 0.91759500 C 19.51458600 0.35662600 1.14091100 C 18.14430900 0.32553600 0.83117000 C 17.69172000 -0.89645400 0.24365900 C 18.58417700 -1.97981600 0.00982100 C 19.91393300 -1.87837500 0.34012500 C 17.23864300 1.39398500 1.06853100 C 15.91161600 1.28931600 0.73479400 C 15.42142000 0.09397000 0.13480700 C 16.32498400 -0.94455400 -0.07441400 C 14.12905200 -0.40674400 -0.28616400 C 14.37280800 -1.76899500 -0.75546400 O 15.73802100 -2.04561500 -0.60689000 C 21.73633000 -0.23896800 1.38869600 C 21.45689500 1.17747000 1.89270100 O 20.12846000 1.46009800 1.71525900 O 22.21806700 1.96473900 2.37292500 O 13.65672400 -2.61574000 -1.24094700 H 9.18775400 -2.80548200 -0.67135900 H 11.64030200 -2.51656300 -0.57194600 H 8.81919800 2.75331000 -0.36338800 H 6.37623000 2.46882800 -0.48844000 H 0.22433000 -2.69879000 0.21981400 H 2.65716200 -2.43001000 -0.04552300 H -0.20210200 2.73714200 -0.90470700 H -2.63475100 2.46808000 -0.63868300 H 18.18479900 -2.88439700 -0.43638500 H 20.59469700 -2.70519500 0.16072100 H 17.61951800 2.30342200 1.52135200 H 15.23514100 2.11430800 0.90669300 H 22.50010000 -0.19139400 0.60476700 H 22.14942600 -0.83246800 2.21164800 C -20.43654700 0.59179600 0.62536400 C -19.57923100 -0.46701000 0.78689000 C -18.19154800 -0.40557900 0.57465000 C -17.70593200 0.87349500 0.16061500 C -18.58554200 1.97930500 -0.00801500 C -19.93386300 1.84559500 0.21969000 C -17.29935700 -1.49711400 0.74972200 C -15.95352200 -1.35985500 0.51928700 C -15.42939300 -0.10604200 0.09246300 C -16.32117400 0.95264900 -0.05787800 C -14.11371300 0.43456900 -0.18052100 C -14.33076200 1.84220100 -0.50717400 O -15.70414000 2.10494400 -0.42115500 C -21.81504700 0.10388900 0.95201600 C -21.56365600 -1.36148200 1.30970200 O -20.22517800 -1.62652500 1.19020900 O -22.35166100 -2.19556600 1.64607100 O -13.58689800 2.73629100 -0.84296600 C -11.52014200 0.38475600 -0.17745400 C -10.63324500 -0.70222000 -0.21109700 C -9.24735800 -0.60369600 -0.16460300 C -8.72523700 0.72714200 -0.06929800 C -9.60369100 1.85173600 -0.02656400 C -10.96136700 1.69643600 -0.07601000 C -8.36220600 -1.72548800 -0.20794400 C -7.00643000 -1.57180800 -0.15365200 C -6.44754500 -0.25861600 -0.04634900 C -7.33821100 0.82032300 -0.02018300 C -5.12321000 0.30921100 -0.03112300 C -5.34888200 1.79477100 0.03276100 O -6.70052300 2.03209600 0.04116500 C -12.84137900 -0.16793400 -0.18990400 C -12.65272400 -1.62707200 -0.25983200 O -11.28848400 -1.89419000 -0.27101700 O -13.43509300 -2.54502000 -0.33411300 O -4.57471600 2.70735000 0.11221900 H -18.16131500 2.92726300 -0.32151700 H -20.60469600 2.68963800 0.09005400 H -17.70575600 -2.45057000 1.07058900 H -15.28663400 -2.20115800 0.64192600 H -22.52458900 0.14802000 0.11850000 H -22.28483600 0.60133100 1.80757800 H -9.16632000 2.84185400 0.04782400 H -11.61884300 2.55359000 -0.05737400 H -8.79855100 -2.71558000 -0.28660800 H -6.35480800 -2.43101700 -0.18053100 * |
sobereva 发表于 2025-6-22 07:33 谢谢sob老师指导，我尝试一下orca的DFT/ROCIS |
水庐小亚 发表于 2025-6-21 23:15 https://bdf-manual.readthedocs.io/zh-cn/latest/Introduction.html |
水庐小亚 发表于 2025-6-21 23:15 也可以用免费的ORCA的DFT/ROCIS，可以得到自旋纯态的激发态 当前明显文不对题，标题里的HOMO-LUMO gap和光学gap完全是两码事，看下文 正确地认识分子的能隙(gap)、HOMO和LUMO http://sobereva.com/543（http://bbs.keinsci.com/thread-16758-1-1.html） |
wzkchem5 发表于 2025-6-20 19:12 想尝试一下X-TDDFT计算，王老师是否能提供BDF免费试用安装包 |
| U-TDDFT有自旋污染，结果不靠谱，建议改用X-TDDFT（https://mp.weixin.qq.com/s?__biz ... ionid=1750417916#rd） |
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