标题: 求助orca cis(d)垂直激发能的计算 [打印本页] 作者Author: 小神奇 时间: 2023-6-3 10:32 标题: 求助orca cis(d)垂直激发能的计算 想用orca做cis(d)下垂直激发能的计算，写下如下输入文件
! TZVP tightSCF noautostart miniprint nopop
%maxcore 3000
%pal nprocs 30 end
%cpcm
smd true
SMDsolvent "methanol"
end
%cis
dcorr 2
nroots 6
DoTriplet false
end
* xyz 0 1
采用orca 5.0.2版本计算 报错为[file orca_tools/Tool-Scanner/qcscan1.cpp, line 102]:
Unknown identifier in CIS block line 11 :
Last token : DOTRIPLET
对于orca关键词不太熟悉，请教大家应如何修改输入文件 作者Author: mfdsrax2 时间: 2023-6-3 12:12
不是写的很清楚吗，
%cis段没有DoTriplet这个关键词
应该写什么，你要查手册
205页
For RPA, CIS, TDA and TD-DFT the program can calculate analytic gradients. With the help of the IRoot
keyword, a given state can be selected for geometry optimization. Note however, that if two states cross
during the optimization it may fail to converge or fail to converge to the desired excited state (see section
8.5.1.5.1 below)! If you want to follow a triplet state instead of the singlet, please set IROOTMULT to
TRIPLET.