zjxitcc 发表于 2020-11-6 18:56 好的，谢谢您 |
大王雷 发表于 2020-11-6 18:27 存在诸多问题： （1）应该上传压缩后的gjf文件，而非直接把内容贴到这里，太长，很多无用信息，读者看着也不方便； （2）这明显是闭壳层的分子，是单重态，你怎么可能写二重态，应该检查自己的模型是否有漏了氢原子； （3）对 方法和基组的选择 没入门，急需恶补博文 《简谈量子化学计算中DFT泛函的选择》http://sobereva.com/272 《谈谈量子化学中基组的选择》http://sobereva.com/336 《谈谈量子化学研究中什么时候用B3LYP泛函优化几何结构是适当的》http://sobereva.com/557 （4）你没写geom=conn，则坐标后也不应写连接关系（但是你却贴了很多行无用的连接关系） （5）建议使用#p而非# （6）这体系8核6GB远远不够，如果你是写在这里作为示例也就罢了。离实际计算的要求差得很多。 最后加一句评论：这两年我见过不少前一句还说自己体系“弱相互作用”，后一句光秃秃B3LYP的，这种的计算结果 专业审稿人建议直接拒掉。 |
| 参与人数Participants 1 | eV +4 | 收起 理由Reason |
|---|---|---|
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| + 4 |
niobium 发表于 2020-11-4 22:17 这是我的输入文件，麻烦您看对不对 %chk=TpBD-COOH.chk %mem=6GB %nprocshared=8 # opt b3lyp/6-31++g(d,p) Title Card Required 0 2 C 1.01551845 1.71590964 0.14504542 C 2.41067845 1.71590964 0.14504542 C 3.10821645 2.92366064 0.14504542 C 2.41056245 4.13216964 0.14384642 C 1.01573745 4.13209164 0.14336742 C 0.31813645 2.92388564 0.14436342 O 3.12526278 0.47725459 0.14675545 O 3.12603052 5.37031561 0.14376969 O -1.11186351 2.92412362 0.14412933 C 0.24558309 0.38219335 0.14567564 C 0.24539927 5.46557478 0.14203293 C 4.64821619 2.92377267 0.14593327 N 0.95968105 -0.86668202 0.68574137 N 1.17098831 6.50138678 -0.44548803 N 6.31204181 3.77163778 0.30422504 C 9.66110355 3.95554104 -0.23766939 C 11.05626355 3.95554104 -0.23766939 C 11.75380155 5.16329204 -0.23766939 C 11.05614755 6.37180104 -0.23886839 C 9.66132255 6.37172304 -0.23934739 C 8.96372155 5.16351704 -0.23835139 H 11.60577155 3.00302804 -0.23635439 H 12.85348155 5.16337204 -0.23703539 H 11.60634755 7.32394404 -0.23892739 H 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154 155 1.5 159 1.5 160 1.0 155 156 1.5 166 1.0 156 157 1.5 167 1.0 157 158 1.5 172 1.0 158 159 1.5 175 1.0 159 168 1.0 160 161 1.5 165 1.5 161 162 1.5 169 1.0 162 163 1.5 177 1.0 163 164 1.5 269 1.0 164 165 1.5 170 1.0 165 171 1.0 166 167 168 169 170 171 172 174 1.0 173 174 175 176 1.0 176 177 178 2.0 179 1.0 178 179 180 1.0 180 181 191 1.0 192 1.0 182 183 1.0 187 1.0 194 2.0 183 184 1.0 190 2.0 184 185 1.0 191 2.0 185 186 1.0 188 2.0 186 187 1.0 195 2.0 187 189 2.0 188 189 190 191 193 1.0 192 193 194 259 1.0 260 1.0 195 207 1.0 206 1.0 196 197 1.5 201 1.5 206 1.0 197 198 1.5 202 1.0 198 199 1.5 203 1.0 199 200 1.5 204 1.0 200 201 1.5 205 1.0 201 209 1.0 202 203 204 205 206 208 1.0 207 208 209 210 1.0 210 211 212 1.0 216 1.0 271 2.0 212 213 1.0 273 2.0 213 214 1.0 272 2.0 214 215 1.0 274 2.0 215 216 1.0 270 2.0 216 275 2.0 217 218 1.5 222 1.5 223 1.0 218 219 1.5 229 1.0 219 220 1.5 230 1.0 220 221 1.5 259 1.0 221 222 1.5 313 1.0 222 231 1.0 223 224 1.5 228 1.5 224 225 1.5 232 1.0 225 226 1.5 311 1.0 226 227 1.5 308 1.0 227 228 1.5 233 1.0 228 234 1.0 229 230 231 232 233 234 235 236 1.5 240 1.5 241 1.0 236 237 1.5 247 1.0 237 238 1.5 248 1.0 238 239 1.5 317 1.0 239 240 1.5 298 1.0 240 249 1.0 241 242 1.5 246 1.5 242 243 1.5 250 1.0 243 244 1.5 296 1.0 244 245 1.5 293 1.0 245 246 1.5 251 1.0 246 252 1.0 247 248 249 250 251 252 253 254 1.0 258 1.0 302 2.0 254 255 1.0 305 2.0 255 256 1.0 303 2.0 256 257 1.0 306 2.0 257 258 1.0 304 2.0 258 307 2.0 259 261 1.0 260 261 262 263 264 1.0 264 265 266 2.0 267 1.0 266 267 268 1.0 268 269 276 1.0 273 1.0 270 271 272 273 277 1.0 274 294 1.0 293 1.0 275 290 1.0 288 1.0 276 277 278 279 1.5 283 1.5 284 1.0 279 280 1.5 285 1.0 280 281 1.5 291 1.0 281 282 1.5 288 1.0 282 283 1.5 286 1.0 283 287 1.0 284 285 286 287 288 289 1.0 289 290 291 292 1.0 292 293 295 1.0 294 295 296 297 1.0 297 298 299 1.0 301 2.0 299 300 1.0 300 301 302 317 1.0 318 1.0 303 308 1.0 309 1.0 304 332 1.0 330 1.0 305 306 307 308 310 1.0 309 310 311 312 1.0 312 313 314 2.0 315 1.0 314 315 316 1.0 316 317 319 1.0 318 319 320 321 1.5 325 1.5 333 1.0 321 322 1.5 330 1.0 322 323 1.5 326 1.0 323 324 1.5 327 1.0 324 325 1.5 328 1.0 325 329 1.0 326 327 328 329 330 331 1.0 331 332 333 334 1.0 334 335 336 1.0 336 337 338 2.0 339 1.0 338 339 340 1.0 340 341 |
| 这体系积分会screening掉很多，稍微好点的机器优化起来压力不大 |
喵星大佬 发表于 2020-11-4 14:50 乙酸不加显式溶剂感觉还是有些不放心。。。 |
喵星大佬 发表于 2020-11-4 14:50 请问，分析弱相互作用也要加隐式溶剂吗 |
大王雷 发表于 2020-11-4 14:44 这种感觉用隐式溶剂也没啥问题 |
喵星大佬 发表于 2020-11-4 11:09 溶剂环境是三甲苯：二氧六环：冰乙酸=3：3：1 |
wzkchem5 发表于 2020-11-3 22:07 那倒是应该看溶剂是什么 |
exity 发表于 2020-11-3 17:08 同意，而且我觉得应该加显式溶剂 |
| 这种结构感觉用XTB(GFN2)后再DFT会稳一些 |
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本帖最后由 喵星大佬 于 2020-11-3 16:52 编辑 两百多个原子，当然可以，但是会很慢吧 如果不做振动分析用orca应该会快很多，包括和小分子相互作用的构型 不过需要选择合适的计算级别，否则会很慢 再就是这个分子应该有很多稳定构象，是不是要做个构象搜索啥的 |
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