-
Notifications
You must be signed in to change notification settings - Fork 85
Open
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
Metadata
Metadata
Assignees
Labels
No labels