sobereva 发表于 2020-7-4 04:22 啊啊啊啊啊谢谢Sob老师  |
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你这个计算槽点太多。那文章作者9成可能是molcas的用户，而且还是CASSCF方面的资深研究者，你拿Gaussian生搬硬套显然不行 ANO-RCC-VDZP这种完全广义收缩基组在Gaussian里慢得要死 Gaussian的CASSCF做得不怎么样，收敛性差、速度慢，你拿它优化本来就不好搞的稀土配合物，几乎没什么希望 当前问题直接用合适的泛函做opt freq就完事了，你用CASSCF完全是瞎折腾 18L的信息明显是出现了SCF难收敛的情况。记得加上#P监控收敛趋势，并且仔细看 解决SCF不收敛问题的方法 http://sobereva.com/61 含稀土元素的体系是出了名的SCF难收敛，得非常耐心折腾。并且可以考虑用SCF更容易收敛的SDD大核版本的赝势+赝势基组。 |
zjxitcc 发表于 2020-7-3 16:05 No special actions if energy rises. Defaulting to unpruned grid for atomic number 66. Defaulting to unpruned grid for atomic number 66. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 9 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 7 forward-backward iterations EnCoef did 26 forward-backward iterations EnCoef did 25 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 50 forward-backward iterations EnCoef did 25 forward-backward iterations EnCoef did 38 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.858D-15 Restarting incremental Fock formation. EnCoef did 52 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 19 forward-backward iterations Rare condition: small coef for last iteration: 0.333D-15 EnCoef did 98 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 12 forward-backward iterations Rare condition: small coef for last iteration: 0.111D-15 EnCoef did 96 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 32 forward-backward iterations Rare condition: small coef for last iteration: -0.888D-15 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 24 forward-backward iterations Rare condition: small coef for last iteration: -0.111D-14 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. EnCoef did 24 forward-backward iterations Rare condition: small coef for last iteration: -0.222D-15 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 24 forward-backward iterations Rare condition: small coef for last iteration: 0.133D-14 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 24 forward-backward iterations Rare condition: small coef for last iteration: 0.333D-15 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 24 forward-backward iterations Rare condition: small coef for last iteration: 0.999D-15 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 24 forward-backward iterations Rare condition: small coef for last iteration: -0.222D-15 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. EnCoef did 24 forward-backward iterations Rare condition: small coef for last iteration: 0.666D-15 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 24 forward-backward iterations Rare condition: small coef for last iteration: 0.222D-15 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 24 forward-backward iterations Rare condition: small coef for last iteration: 0.133D-14 出现这种情况 知道不是错误 但是是不是意味着无法收敛啊  |
zjxitcc 发表于 2020-7-3 16:05 非常感谢！！ |
喵星大佬 发表于 2020-7-3 16:11 好滴！！非常感谢！！ |
本帖最后由 喵星大佬 于 2020-7-3 16:24 编辑 2238663 发表于 2020-7-3 15:50 我竟然愣了一下Dy是什么元素。。。。 看里面有没有金属-金属键，有的话用TPSS可能会好点，多参考性质强的体系SCAN、M06L、MN15L比较好，泛函选择可参考http://sobereva.com/272 杂化泛函算得金属-金属键长会偏差比较大。不过如果用纯泛函的话，ORCA倒是可以算得飞起，结合Gaussian的优化 具体见sob老师的帖子http://bbs.keinsci.com/thread-10141-1-1.html |
2238663 发表于 2020-7-3 15:50 看起来是OK的。 |
本帖最后由 2238663 于 2020-11-4 11:18 编辑 zjxitcc 发表于 2020-7-3 15:46 %chk=G:\five.chk # opt=calcfc freq b3lyp/genecp |
喵星大佬 发表于 2020-7-3 15:31 嗯 你说得对 但是我不知道怎么选择合适的方法去优化和频率分析 因为文献里基本上都是只介绍了直接计算性质用CASSCF…… |
2238663 发表于 2020-7-3 15:22 从描述上看是恰当的。但是没见到输入文件，没法判断你是否写对了输入文件 写错了跑起来也是白搭 |
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你这个体系做CASSCF也太大了吧。。。。641个基函数 不知道活性空间选了多少个轨道 感觉选一个合适的泛函去跑还比较现实一点 |
zjxitcc 发表于 2020-7-3 15:11 组里配的电脑没有到 到了可以搞搞 我把方法降到b3lyp 对稀土离子用SDD 对其他轻原子用了6-31g* 粗算一个结果 结果它跑起来了 请问这样可行吗 |
2238663 发表于 2020-7-3 14:37 Win10的linux子系统也不错，安装方便。不用装双系统啥的。 |
zjxitcc 发表于 2020-7-3 13:24 是计算一个单核的稀土离子配合物 活性空间仅位于稀土金属离子周围 看文献上对稀土化合物计算采用CASSCF的的基组进行计算 所以我也就用这个方法了 在出现这个错误以后 我试过用更为低级的方法比如DFT的b3lyp和PBEPBE 都出现了相同的现象 所以我也估计就是得在linux系统上才可以 新手一枚 非常感谢你的帮助 |
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