标题: PSI4计算SAPT出错 [打印本页] 作者Author: mars936 时间: 2019-10-28 11:52 标题: PSI4计算SAPT出错 PSI4安装测试通过，计算SAPT出错，不知是哪里出了问题，请各位老师指教，感谢。
Traceback (most recent call last):
File "/home/mad-yang/psi4conda/bin/psi4", line 287, in <module>
exec(content)
File "<string>", line 130, in <module>
File "/home/mad-yang/psi4conda/lib//python3.6/site-packages/psi4/driver/driver.py", line 556, in energy
wfn = procedures['energy'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/mad-yang/psi4conda/lib//python3.6/site-packages/psi4/driver/procrouting/proc.py", line 3287, in run_sapt
sapt_dimer, monomerA, monomerB = proc_util.prepare_sapt_molecule(sapt_dimer, sapt_basis)
File "/home/mad-yang/psi4conda/lib//python3.6/site-packages/psi4/driver/procrouting/proc_util.py", line 239, in prepare_sapt_molecule
raise ValidationError("SAPT third monomr must be a midbond function (all ghosts).")
psi4.driver.p4util.exceptions.ValidationError: SAPT third monomr must be a midbond function (all ghosts).
Printing out the relevant lines from the Psithon --> Python processed input file:
""")
core.IO.set_default_namespace("")
core.set_memory_bytes(16000000000)