geometry optimization with dispersion correction #1986
Description
Hi,
I tried to optimize a molecule with B3LYP-D3/D4 (Simple DFT-D3). But there are some errors.
from pyscf import gto, dft, scf
import dftd3.pyscf as disp
from pyscf.geomopt.geometric_solver import optimize
#no spin RHF
try:
mol = gto.M(atom='O 0 0 0; O 0 0 1.8', unit='ANG', basis='631g*')
mf = scf.RHF(mol)
#mf.xc='b3lyp'
grad=disp.energy(mf).nuc_grad_method().as_scanner()
grad.optimizer().kernel()
print("no spin RHF: OK")
except Exception as e:
print(e)
#spin=1 hydroxides RHF
try:
mol = gto.M(atom='H 0 0 0; O 0 0 1.8', unit='ANG', basis='631g*', spin=1)
mf = scf.RHF(mol)
#mf.xc='b3lyp'
grad=disp.energy(mf).nuc_grad_method().as_scanner()
grad.optimizer().kernel()
print("spin=1 RHF: OK")
except Exception as e:
print(e)
#spin=0 RKS
try:
mol = gto.M(atom='O 0 0 0; O 0 0 1.8', unit='ANG', basis='631g*')
mf = dft.RKS(mol)
mf.xc='b3lyp'
grad=disp.energy(mf).nuc_grad_method().as_scanner()
grad.optimizer().kernel()
print("spin=0 RKS: OK")
except Exception as e:
print(e)
The above optimization works.
#spin=1 hydroxides RKS
try:
mol = gto.M(atom='H 0 0 0; O 0 0 1.8', unit='ANG', basis='631g*', spin=1)
mf = dft.RKS(mol)
mf.xc='b3lyp'
grad=disp.energy(mf).nuc_grad_method().as_scanner()
grad.optimizer().kernel()
print("spin=1 RKS: OK")
except Exception as e:
print(e)
#spin=2 RKS
try:
mol = gto.M(atom='O 0 0 0; O 0 0 1.8', unit='ANG', basis='631g*', spin=2)
mf = dft.RKS(mol)
mf.xc='b3lyp'
grad=disp.energy(mf).nuc_grad_method().as_scanner()
grad.optimizer().kernel()
print("spin=2 RKS: OK")
except Exception as e:
print(e)
When introducing spin to RKS, an error was raised: ''
mo_occ_a = (dm.mo_occ > 0).astype(numpy.double)
^^^^^^^^^^^^^
TypeError: '>' not supported between instances of 'list' and 'int'
When implementing UKS, it raised 'scf_grad must be an instance of Gradients'.
#spin=1 hydroxides UKS
try:
mol = gto.M(atom='H 0 0 0; O 0 0 1.8', unit='ANG', basis='631g*', spin=1)
mf = dft.UKS(mol)
mf.xc='b3lyp'
grad=disp.energy(mf).nuc_grad_method().as_scanner()
grad.optimizer().kernel()
print("spin UKS: OK")
except Exception as e:
print(e)
So, it seems that 'spin' does not work for dft-d3 correction? And UKS is not supported?
I am not sure if these errors are rooted in pyscf or dftd3/d4 package. But they all work well without dftd3.