SCF failed to converge

[RohanJoydhar]

I was trying to calculate HF energy for large molecule but SCF is not converging:

code:

mol = pyscf.M(
atom=atom_string,
basis='STO3G',
output='./pyscf.log',
verbose=6
)

hf = gpu4pyscf.scf.RHF(mol).to_gpu()
hf_energy = hf.kernel()

output:
Hartree-Fock Energy: -20051.981618687753 Hartree
WARN: SCF failed to converge

[wxj6000]

The SCF convergence issue can be challenging for a complex system. Here is a user guide for overcoming the issue. You probably want to checkout the sections of initial guess, converging SCF iterations, and linear dependence.

https://pyscf.org/user/scf.html