I am trying to compute a dipole moment of a NaCl dimer from CCSD(T)/aug-cc-pVTZ level of theory. I was trying to do this using the “properties” and “oeprop” python api functions, but it looks like CCSD(T) is not supported. I was wondering if there was any other way to compute the dipole moments. I’ve attached a sample script to this email. Thank you!
Cl 1 2.360
ion_geom = psi4.geometry(ion_geom_inp)
psi4.properties(‘CCSD(T)’, properties=[‘dipole’], molecule=ion_geom)
There is. The changes you need to make to your output file are as follows:
Change the last line to
_, wfn = psi4.gradient('CCSD(T)', molecule=ion_geom, return_wfn=True). Three important things have changed. One is that we have changed from a properties call to a gradient call. One is that we are now asking to return the wavefunction. The third is that we are now saving the wavefunction as a variable. The goal of all this is to get the correlated response density on a wavefunction object.
This is exactly what
oeprop = psi4.core.OEProp(wfn)
Two words of warning.
- As developers, we strongly encourage you to use the built-in
properties function instead of
OEProp wherever possible. This is an exception. (
OEProp does not check that the density matrix attached to the wavefunction means what you think it means.
If you are going to do this, you must use an up-to-date version of Psi4! If you use Psi4 1.3, this method will give you wrong results. I strongly encourage you to use the current stable release of Psi4 1.4. If you use a development version of Psi, it must have PR #1964, which dates to 7/20/2020.
Thank you very much, this worked!
For future reference, I’m hoping to support
properties working for DF-CCSD(T) in 1.5.
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