PSI4计算SAPT出错

mars936

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)

    core.set_global_option("BASIS", "jun-cc-pVDZ")
--> energy('sapt0')

让你变成回忆

psi4有专门的论坛，遇到问题在上面提问，一般都能很快获得解答。

mars936

好的，多谢

Andie

让你变成回忆 发表于 2019-10-28 13:33
psi4有专门的论坛，遇到问题在上面提问，一般都能很快获得解答。

能否麻烦您提供一下所提及的PSI4论坛的网址，谢谢啦~

sobereva

Andie 发表于 2020-2-9 10:04
能否麻烦您提供一下所提及的PSI4论坛的网址，谢谢啦~

显然去官网立马就能看到

Andie

sobereva 发表于 2020-2-10 07:13
显然去官网立马就能看到

好的，已找到，谢谢老师~