标题: ORCA计算SOCME出错 [打印本页] 作者Author: 虎王 时间: 2024-7-15 18:38 标题: ORCA计算SOCME出错 在ORCA中计算含金、碳、氮、氢原子的体系的SOCME，出现如下问题，怎么修改?
ECP parameters for Au [Def2-ECP] have been obtained from:
TURBOMOLE (7.0.2)
----- Orbital basis set information -----
Your calculation utilizes the basis: def2-TZVP
F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).
----- AuxJ basis set information -----
Your calculation utilizes the auxiliary basis: def2/J
F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).
----- AuxC basis set information -----
Your calculation utilizes the auxiliary basis: def2-TZVP/C
H-La, Hf-Rn : A. Hellweg, C. Hattig, S. Hofener and W. Klopper, Theor. Chem. Acc. 117, 587 (2007).
Ce-Lu : J. Chmela and M. E. Harding, Mol. Phys. (2018).
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WARNINGS
Please study these warnings very carefully!
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INFO : Checking CIS options ...
INFO : Since TDDFT/CIS Mode == RPA_AOINTS, the TAMMDANCOFF/TDA keyword is ignored.
WARNING: (CIS/TDDFT): Spin-orbit needs TRIPLETS set to TRUE
===> : ajusting flags
[file orca_main/mainchk.cpp, line 2207]: ERROR (CIS/TDDFT): Spin-orbit coupling not yet implemented with ECPs 作者Author: wzkchem5 时间: 2024-7-15 18:41
报错说得很清楚了，Spin-orbit coupling not yet implemented with ECPs