# 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