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.

• 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 configruation 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
• Possible Values: A, AG, AU, AP, APP, A1, A2, B, BG, BU, B1, B2, B3, B1G, B2G, B3G, B1U, B2U, B3U, 0, 1, 2, 3, 4, 5, 6, 7, 8
• 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