Errors when running PCM model
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Description
https://github.com/pyscf/pyscf.github.io/blame/2cd8b965a7959cb7e1f40a0eca5103dde7af28c2/source/user/solvent.rst#L39C4-L39C4
hello I get errors when I run the code from user guide https://pyscf.org/user/solvent.html#pcm-model
here is my input
import pyscf
mol = pyscf.M(atom='''
C 0. 0. -0.542
O 0. 0. 0.677
H 0. 0.935 -1.082
H 0. -0.935 -1.082''',
basis='6-31g*', verbose=4)
mf = mol.RKS(xc='b3lyp').PCM()
mf.with_solvent.method = 'IEF-PCM' # C-PCM, SS(V)PE, COSMO
mf.with_solvent.eps = 78.3553 # for water
mf.run()
errors
Traceback (most recent call last):
File "/home/ljw/test/testpyscf.py", line 20, in <module>
mf = mol.RKS(xc='b3lyp').PCM()
File "/home/ljw/.conda/envs/pyscf/lib/python3.7/site-packages/pyscf/scf/hf.py", line 1740, in __getattr__
return object.__getattribute__(self, key)
AttributeError: 'RKS' object has no attribute 'PCM'
then I check the usage in souce code https://pyscf.org/_modules/pyscf/solvent.html#PCM
'''Initialize PCM model.
Examples:
>>> mf = PCM(scf.RHF(mol))
>>> mf.kernel()
>>> sol = PCM(mol)
>>> mc = PCM(CASCI(mf, 6, 6), sol)
>>> mc.kernel()
'''
so I change mf = mol.RKS(xc='b3lyp').PCM() into mf = pyscf.solvent.PCM(mol.RKS(xc='b3lyp')) and get no errors
am I miss something or they are the same function
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Research direction
Start at source/user/solvent.rst around line 39 and compare the documented PCM example with the working pyscf.solvent.PCM usage shown in the issue. Confirm which form is supported, update the example if needed, and verify that the documented code runs without the reported AttributeError.
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- python
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- documentation
- Issue type
- Documentation
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