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.
CO2vibrot_in.txt (220 Bytes) CO2vibrot_out.txt (748.4 KB)
Can anyone help me out with this?
Thanks in advance.
Thanks for the report, and especially for including the output file!
You’ve found a bug in Psi4’s handling of CFOUR output. The error message means that Psi tried to figure out what the molecule is in two different ways, and they disagree, because one is a displaced geometry and the other is not. I’ve added this to our list of issues. I don’t have an idea of when this will be fixed, sadly.
Thank you for your response.