When performing CASCI method calculations：
“
myhf = mol.RHF().run()
cas_orb=[ ]
mycas = mcscf.CASCI(myhf,ncas,nelecas)
mo = mycas.sort_mo(cas_orb)
mycas.kernel(mo)
”
It can be calculated by following the active orbitals of my choice
But when running CASCI optimizations directly:
' mol_eq =mycas.Gradients().optimizer(solver='geomeTRIC').kernel()'
the optimization will be performed directly according to the automatically selected active orbitals of the program,
Even via ' mycas.mo_coeff = mo ' to specify orbitals ,and cannot be optimized according to the selected 'mycas.sort_mo (cas_orb)',
Excuse me, is there any way to achieve CASCI optimization for a specified range of orbitals?
When performing CASCI method calculations：
“
myhf = mol.RHF().run()
cas_orb=[ ]
mycas = mcscf.CASCI(myhf,ncas,nelecas)
mo = mycas.sort_mo(cas_orb)
mycas.kernel(mo)
”
It can be calculated by following the active orbitals of my choice
But when running CASCI optimizations directly:
' mol_eq =mycas.Gradients().optimizer(solver='geomeTRIC').kernel()'
the optimization will be performed directly according to the automatically selected active orbitals of the program,
Even via ' mycas.mo_coeff = mo ' to specify orbitals ,and cannot be optimized according to the selected 'mycas.sort_mo (cas_orb)',
Excuse me, is there any way to achieve CASCI optimization for a specified range of orbitals?