Lets consider the following code which uses the Mole object:
import pyscf mol = pyscf.M( atom = ''' O H 1 0.9576257 H 1 0.9576257 2 104.51 ''' )
Is there an easy way to print the chemical formula:
In the above-linked documentation page, I couldn't find any example that resembles this type of feature, and when I run a PySCF
kernel() the printout doesn't ever say
H2O so perhaps PySCF doesn't "know" that the molecule can be called
I searched on Google for "chemical formula from ZMAT" and some variants of that search phrase, without any success. I understand that things can get quite complicated when there's even just a few atoms, but for atoms, diatomics, and millions of polyatomics, it doesn't seem unreasonable to have a utility that can print or at least guess a chemical formula, especially if the utility were to use a database of known molecules to assist it.
Is there a simple way to print the formula from the ZMAT or XYZ file that would work with PySCF?