ORCA关键词求助

让你变成回忆

本人是ORCA新手，最近看了一篇文章，文中提到关于ORCA的计算细节如下：

Structureswere optimized using the B3LYP functional and the def2-TZVP(-F) basis set. For ground states, the optimization followed the restricted Kohn−Sham (KS) DFT process, while for excited state singlets,TD-DFT optimizations were carriedout using the restricted KS determinant asreference. Fortriplet states, unrestricted KS ground statecalculations were performed rather than computing the tripletexcited statesfrom TD-DFT with a restricted KS reference. Inorder to accelerate the computation of two electron integrals, the resolution of identity approximation was used for the Coulomb part(RIJ) and the chain of spheres algorithm for the exchangepart(COSX), with the corresponding auxiliary basis and grid settings. The DFT grid was set to GRID5, and the COSX grid was GRIDX5, with all the other parameters chosen as default unless otherwise stated. When LR-CPCM was used, the solventof choice was ethanol to be consistent with thereference data.

The convergence criteria for both the SCF and geometry optimizations was set to TIGHT, with a convergence threshold of 10−8 Hartree in the former and 10−6 Hartree in the latter case.

根据上述描述，在看了ORCA的手册以后，我自己写出了如下关键词：

!B3LYP RIJCOSX Def2-TZVP(-f) Def2/J TightSCF TightOpt Freq Grid5 GridX5 CPCM(ethanol)

因为平时ORCA用得不多，所以不太确定关键词部分是否正确，尤其是在密度拟合技术部分（虽然看了sob老师写的博文），还请老师指出错误。谢谢！

加注：

上述关键词在基态优化结构时能够正确运行，但是在优化激发态结构时会提示“ CPCM is not yet implemented for CIS and TDDFT gradient”。因此猜测上述描述的第一段的最后一句应该是在算单点的情况下考虑溶剂效应，而结构优化仅在气相下进行。不知道这样理解是否准确？恳请老师指出。

sobereva

关键词没错

是

让你变成回忆

sobereva 发表于 2019-4-2 08:11
关键词没错

是

好的~ 谢谢sob老师！