I wanted to calculate the spectroscopic constants of various molecules, so I started with CO2 using the cfour module of psi4, but while doing so I am facing the following error:
psi4.driver.qcdb.exceptions.ValidationError: Cfour outfile (NRE: 58.241332) inconsistent with Cfour GRD (NRE: 58.172281).
I have attached the input and the output file.
Can anyone help me out with this?
Thanks in advance.