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标题: psi4做含Fe金属的能量分解报错（不知错误原因） [打印本页]

作者
Author: Little-Extra 时间: 2020-5-6 10:47
标题: psi4做含Fe金属的能量分解报错（不知错误原因）
老师您好，我用pasi4计算一个离子液体的能量分解，阳离子电荷自旋（1 1），阴离子FeCl4-（-1 6）。因为涉及到开壳计算，选了sapt0方法，基组选了适合Fe的def2-tZVP，具体报错就是下边这段话（有点长），请问这个该怎么解决呢？谢谢老师！
An error has occurred python-side. Traceback (most recent call last):
  File "<string>", line 60, in <module>
  File "/home/yqzhang/psi4conda/share/psi4/python/driver.py", line 446, in energy
wfn = procedures['energy'][lowername](lowername, molecule=molecule, **kwargs)
  File "/home/yqzhang/psi4conda/share/psi4/python/procedures/proc.py", line 2784, in run_sapt
dimer_wfn = scf_helper('RHF', molecule=sapt_dimer, **kwargs)
  File "/home/yqzhang/psi4conda/share/psi4/python/procedures/proc.py", line 1170, in scf_helper
scf_wfn = psi4.scf(ref_wfn, precallback, postcallback)

RuntimeError:
Fatal Error: RHF: RHF reference is only for singlets.
Error occurred in file: /scratch/cdsgroup/conda-builds/work/src/lib/libscf_solver/rhf.cc on line: 71
The most recent 5 function calls were:

psi::PsiException::PsiException(std::string, char const*, int)
psi::scf::RHF::common_init()
psi::scf::RHF::RHF(boost::shared_ptr<psi::Wavefunction>, psi::Options&, boost::shared_ptr<psi::PSIO>)
psi::scf::scf(boost::shared_ptr<psi::Wavefunction>, psi::Options&, _object*, _object*)
py_psi_scf(boost::shared_ptr<psi::Wavefunction>, _object*, _object*)

作者
Author: sobereva 时间: 2020-5-6 11:04
set里加上reference uhf。默认是用RHF所以没法算开壳层

作者
Author: Little-Extra 时间: 2020-5-6 11:12

sobereva 发表于 2020-5-6 11:04
set里加上reference uhf。默认是用RHF所以没法算开壳层

老师，我在set里加上了：reference uhf，现在的报错是 ValidationError: SAPT requires requires "reference rhf".
请问我是不是得分开定义下呢，因为阳离子是闭壳，阴离子是开壳的~

作者
Author: sobereva 时间: 2020-5-7 08:35

Little-Extra 发表于 2020-5-6 11:12
老师，我在set里加上了：reference uhf，现在的报错是 ValidationError: SAPT requires requires "refer ...

SAPT0是支持reference uhf，我之前算过，没有遇到问题

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