MCSCF¶
Performs RHF/UHF/ROHF/TCSCF and more general MCSCF computations. Called as the starting point for multireference coupled cluster computations.
General¶
CANONICALIZE_ACTIVE_FAVG¶
Do canonicalize the active orbitals such that the average Fock matrix is diagonal?
Type: boolean
Default: false
CANONICALIZE_INACTIVE_FAVG¶
Do canonicalize the inactive (DOCC and Virtual) orbitals such that the average Fock matrix is diagonal?
Type: boolean
Default: false
CI_DIIS¶
Do use DIIS extrapolation to accelerate convergence of the CI coefficients?
Type: boolean
Default: false
DIIS¶
Do use DIIS extrapolation to accelerate convergence of the SCF energy (MO coefficients only)?
Type: boolean
Default: true
DIIS_MAX_VECS¶
Maximum number of error vectors stored for DIIS extrapolation
Type: integer
Default: 7
DOCC¶
The number of doubly occupied orbitals, per irrep
Type: array
Default: No Default
D_CONVERGENCE¶
Convergence criterion for density, as measured by the orbital gradient.
Type: conv double
Default: 1e-6
E_CONVERGENCE¶
Convergence criterion for energy.
Type: conv double
Default: 1e-6
FAVG¶
Do use the average Fock matrix during the SCF optimization?
Type: boolean
Default: false
FAVG_START¶
Iteration at which to begin using the averaged Fock matrix
Type: integer
Default: 5
FOLLOW_ROOT¶
Which solution of the SCF equations to find, where 1 is the SCF ground state
Type: integer
Default: 1
FORCE_TWOCON¶
Do attempt to force a two configuration solution by starting with CI coefficents of \(\pm \sqrt{\frac{1}{2}}\) ?
Type: boolean
Default: false
INTERNAL_ROTATIONS¶
Do consider internal rotations?
Type: boolean
Default: true
LEVEL_SHIFT¶
Level shift to aid convergence
Type: double
Default: 0.0
MAXITER¶
Maximum number of iterations
Type: integer
Default: 100
MO_READ¶
Do read in from file the MOs from a previous computation?
Type: boolean
Default: true
REFERENCE¶
Reference wavefunction type
Type: string
Possible Values: RHF, ROHF, UHF, TWOCON, MCSCF, GENERAL
Default: RHF
SOCC¶
The number of singly occupied orbitals, per irrep
Type: array
Default: No Default
TURN_ON_ACTV¶
Type: integer
Default: 0
WFN_SYM¶
The symmetry of the SCF wavefunction.
Type: string
Default: 1
Expert¶
ROTATE_MO_ANGLE¶
For orbital rotations after convergence, the angle (in degrees) by which to rotate.
Type: double
Default: 0.0
ROTATE_MO_IRREP¶
For orbital rotations after convergence, irrep (1-based, Cotton order) of the orbitals to rotate.
Type: integer
Default: 1
ROTATE_MO_P¶
For orbital rotations after convergence, number of the first orbital (1-based) to rotate.
Type: integer
Default: 1
ROTATE_MO_Q¶
For orbital rotations after convergence, number of the second orbital (1-based) to rotate.
Type: integer
Default: 2
