老师们好，我想用ORCA软件对含有锕系元素的分子基态进行单点能计算，我的输入文件已经上传，我有些问题不太懂，想请教各位老师。
1.我的输入文件所使用的方法是否正确或者合理，如果有错误或者不合理的地方请老师指点?
2.ORCA手册中”All three relativistic model Hamiltonians are implemented for scalar relativistic energy calculations and these are carried through consistently through the entire program. Scalar relativity shows up as an additional effective potential that is added to the one-electron matrix. Scalar relativistic corrections to the two-electron interaction are not available in ORCA. Furthermore, self-consistent field calculations (HF, DFT, CASSCF) with inclusion of spin-orbit-coupling (SOC) are also not available in ORCA but we will not exclude the possibility to add this feature in a future version of the program."是不是意味着ORCA软件不支持锕系分子基态考虑自旋轨道耦合 (SOC)的计算，比如单点能计算同时考虑标量相对论和SOC?
感谢老师们的解答! 作者Author: sobereva 时间: 2025-10-29 09:33
输入文件根本没上传
ORCA不正式支持。要想考虑，有以下做法：