# GLOBALS

## General

### ACTIVE

> An array giving the number of active orbitals (occupied plus unoccupied) per irrep (shorthand to make MCSCF easier to specify than using RAS keywords)

> - Type: array
> - Default: No Default

### BENCH

> Some codes (DFT) can dump benchmarking data to separate output files

> - Type: integer
> - Default: 0

### CC_TYPE

> The type of integrals to use in coupled cluster computations. DF activates density fitting for the largest integral files, while CONVENTIONAL results in no approximations being made.

> - Type: string
> - Possible Values: CONVENTIONAL, DF
> - Default: CONVENTIONAL

### CUBEPROP_BASIS_FUNCTIONS

> List of desired basis function indices (1-based). All basis functions computed if empty.

> - Type: array
> - Default: No Default

### CUBEPROP_FILEPATH

> Cube property data filepath

> - Type: string
> - Default: No Default

### CUBEPROP_ORBITALS

> List of desired orbital indices (1-based, + for alpha, - for beta). All orbitals computed if empty.

> - Type: array
> - Default: No Default

### CUBEPROP_TASKS

> Properties to compute. Valid tasks include: DENSITY - Da, Db, Dt, Ds ESP - Dt, ESP ORBITALS - Psi_a_N, Psi_b_N BASIS_FUNCTIONS - Phi_N LOL - LOLa, LOLb ELF - ELFa, ELFb

> - Type: array
> - Default: No Default

### CUBIC_GRID_OVERAGE

> CubicScalarGrid overages in bohr [O_X, O_Y, O_Z]. Defaults to 2.0 bohr each.

> - Type: array
> - Default: No Default

### CUBIC_GRID_SPACING

> CubicScalarGrid spacing in bohr [D_X, D_Y, D_Z]. Defaults to 0.2 bohr each.

> - Type: array
> - Default: No Default

### DF_BASIS_CC

> The density fitting basis to use in coupled cluster computations.

> - Type: string
> - Possible Values: basis string
> - Default: No Default

### DOCC

> An array containing the number of doubly-occupied orbitals per irrep (in Cotton order)

> - Type: array
> - Default: No Default

### FREEZE_CORE

> Specifies how many core orbitals to freeze in correlated computations. `TRUE` will default to freezing the standard default number of core orbitals. For PSI, the standard number of core orbitals is the number of orbitals in the nearest previous noble gas atom. More precise control over the number of frozen orbitals can be attained by using the keywords NUM_FROZEN_DOCC (gives the total number of orbitals to freeze, program picks the lowest-energy orbitals) or FROZEN_DOCC (gives the number of orbitals to freeze per irreducible representation)

> - Type: string
> - Possible Values: FALSE, TRUE
> - Default: FALSE

### FROZEN_DOCC

> An array containing the number of frozen doubly-occupied orbitals per irrep (these are not excited in a correlated wavefunction, nor can they be optimized in MCSCF. This trumps NUM_FROZEN_DOCC and FREEZE_CORE

> - Type: array
> - Default: No Default

### FROZEN_UOCC

> An array containing the number of frozen unoccupied orbitals per irrep (these are not populated in a correlated wavefunction, nor can they be optimized in MCSCF. This trumps NUM_FROZEN_UOCC

> - Type: array
> - Default: No Default

### INTEGRAL_PACKAGE

> Integral package to use. If compiled with ERD support, ERD is used where possible; LibInt is used otherwise.

> - Type: string
> - Possible Values: ERD, LIBINT
> - Default: ERD

### LITERAL_CFOUR

> Text to be passed directly into CFOUR input files. May contain molecule, options, percent blocks, etc. Access through `cfour {...}` block.

> - Type: string
> - Default: No Default

### NUM_FROZEN_DOCC

> The number of core orbitals to freeze in later correlated computations. This trumps FREEZE_CORE

> - Type: integer
> - Default: 0

### NUM_FROZEN_UOCC

> The number of virtual orbitals to freeze in later correlated computations.

> - Type: integer
> - Default: 0

### PCM

> PCM boolean for pcmsolver module

> - Type: boolean
> - Default: false

### PRINT

> The amount of information to print to the output file. 1 prints basic information, and higher levels print more information. A value of 5 will print very large amounts of debugging information.

> - Type: integer
> - Default: 1

### PROPERTIES

> List of properties to compute

> - Type: array
> - Default: No Default

### PROPERTIES_ORIGIN

> Either a set of 3 coordinates, or a string (see manual) describing the origin about which one-electron properties are computed

> - Type: array
> - Default: No Default

### PUREAM

> Do use pure angular momentum basis functions? If not explicitly set, the default comes from the basis set. Cfour Interface: Keyword translates into CFOUR_SPHERICAL

> - Type: boolean
> - Default: true

### REL_BASIS

> Whether to uncontract the basis set in a dual basis calculation

> - Type: string
> - Default: No Default

### RESTRICTED_DOCC

> An array giving the number of restricted doubly-occupied orbitals per irrep (not excited in CI wavefunctions, but orbitals can be optimized in MCSCF)

> - Type: array
> - Default: No Default

### RESTRICTED_UOCC

> An array giving the number of restricted unoccupied orbitals per irrep (not occupied in CI wavefunctions, but orbitals can be optimized in MCSCF)

> - Type: array
> - Default: No Default

### SOCC

> An array containing the number of singly-occupied orbitals per irrep (in Cotton order). The value of DOCC should also be set.

> - Type: array
> - Default: No Default

### UNITS

> Units used in geometry specification

> - Type: string
> - Possible Values: BOHR, AU, A.U., ANGSTROMS, ANG, ANGSTROM
> - Default: ANGSTROMS

### WRITER_FILE_LABEL

> Base filename for text files written by PSI, such as the MOLDEN output file, the Hessian file, the internal coordinate file, etc. Use the add_str_i function to make this string case sensitive.

> - Type: string
> - Default: No Default

## Expert

### CUBIC_BASIS_TOLERANCE

> CubicScalarGrid basis cutoff.

> - Type: conv double
> - Default: 1.0e-12

### CUBIC_BLOCK_MAX_POINTS

> CubicScalarGrid maximum number of grid points per evaluation block.

> - Type: integer
> - Default: 1000

### DEBUG

> The amount of information to print to the output file

> - Type: integer
> - Default: 0

### DERTYPE

> Derivative level

> - Type: string
> - Possible Values: NONE, FIRST, SECOND, RESPONSE
> - Default: NONE

### DIE_IF_NOT_CONVERGED

> PSI4 dies if energy does not converge.

> - Type: boolean
> - Default: true

### DKH_ORDER

> Order of Douglas-Kroll-Hess

> - Type: integer
> - Default: 2

### EXTERNAL_POTENTIAL_SYMMETRY

> Assume external fields are arranged so that they have symmetry. It is up to the user to know what to do here. The code does NOT help you out in any way!

> - Type: boolean
> - Default: false

### MAT_NUM_COLUMN_PRINT

> Number of columns to print in calls to `Matrix::print_mat`.

> - Type: integer
> - Default: 5

### PCM_SCF_TYPE

> Use total or separate potentials and charges in the PCM-SCF step.

> - Type: string
> - Possible Values: TOTAL, SEPARATE
> - Default: TOTAL

### RAS1

> An array giving the number of orbitals per irrep for RAS1

> - Type: array
> - Default: No Default

### RAS2

> An array giving the number of orbitals per irrep for RAS2

> - Type: array
> - Default: No Default

### RAS3

> An array giving the number of orbitals per irrep for RAS3

> - Type: array
> - Default: No Default

### RAS4

> An array giving the number of orbitals per irrep for RAS4

> - Type: array
> - Default: No Default

### RELATIVISTIC

> Relativistic Hamiltonian type

> - Type: string
> - Possible Values: NO, X2C
> - Default: NO

### WFN

> Wavefunction type

> - Type: string
> - Default: SCF