Dear developers,
I have felt the pressing need of ROHF orbital rotation, but given the PSI4 user manual I am a bit confused about how to apply the functionality.
I have found two ways of rotating molecular orbitals in the manual:
- MCSCF_ROTATE (DETCI) option, this option is referring to the DETCI module, which does not contain information about the feasibility for ROHF MOs. If I am going to perform a calculation like the following:
molecule Cr {
0 7
Cr
}
set {
reference rohf
basis diatomic_awcvqzdk
basis_relativistic diatomic_awcvqzdk_decon
DAMPING_PERCENTAGE 95
die_if_not_converged False
maxiter 500
docc [3,0,0,0,0,2,2,2]
socc [3,1,1,1,0,0,0,0]
relativistic x2c
frozen_docc [2,0,0,0,0,1,1,1]
units angstrom
MCSCF_ROTATE [1,14,19,90]
print_MOs true
MOM_START 10
print 2
SCF_TYPE PK
}
energy(‘scf’)
set {
reference rohf
basis diatomic_awcvqzdk
basis_relativistic diatomic_awcvqzdk_decon
DAMPING_PERCENTAGE 95
die_if_not_converged False
maxiter 500
docc [3,0,0,0,0,2,2,2]
socc [3,1,1,1,0,0,0,0]
relativistic x2c
frozen_docc [2,0,0,0,0,1,1,1]
units angstrom
guess read
print_MOs true
MOM_START 10
print 2
SCF_TYPE PK
}
energy(‘scf’)
Is the second calculation going to read the rotated orbital of the first one?
2.A combination of options: ROTATE_MO_ANGLE (MCSCF), ROTATE_MO_IRREP (MCSCF), ROTATE_MO_P (MCSCF), ROTATE_MO_Q (MCSCF). This one is specifically for MCSCF(Including ROHF according to the manual), but I am not quite sure how to use this approach, do I just assign the values to the above options and leave it there? Should there be some kind of option=true to active the orbital rotation?
This is all I have, any help would be deeply appreciated.
Thank you!
-Rulin