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# CPHF

Performs second order Moller-Plesset perturbation theory (MP2) computations. This code can// compute RHF/ROHF/UHF energies, and RHF gradient/property computations. However, given the small errors introduced,// we recommend using the new density fitted MP2 codes instead, which are much more efficient.

## General

### CACHELEVEL

> The amount of cacheing of data to perform

> - Type: integer
> - Default: 2

### CACHETYPE

> The criterion used to retain/release cached data

> - Type: string
> - Possible Values: LRU, LOW
> - Default: LRU

### CIS_AD_STATES

> Which states to save AD Matrices for? * Positive - Singlets * Negative - Triplets *

> - Type: array
> - Default: No Default

### CIS_AMPLITUDE_CUTOFF

> Minimum singles amplitude to print in CIS analysis

> - Type: double
> - Default: 0.15

### CIS_DOPDM_STATES

> Which states to save AO difference OPDMs for? * Positive - Singlets * Negative - Triplets *

> - Type: array
> - Default: No Default

### CIS_MEM_SAFETY_FACTOR

> Memory safety factor for allocating JK

> - Type: double
> - Default: 0.75

### CIS_NO_STATES

> Which states to save AO Natural Orbitals for? * Positive - Singlets * Negative - Triplets *

> - Type: array
> - Default: No Default

### CIS_OPDM_STATES

> Which states to save AO OPDMs for? * Positive - Singlets * Negative - Triplets *

> - Type: array
> - Default: No Default

### CIS_TOPDM_STATES

> Which states to save AO transition OPDMs for? * Positive - Singlets * Negative - Triplets *

> - Type: array
> - Default: No Default

### CPHF_MEM_SAFETY_FACTOR

> Memory safety factor for allocating JK

> - Type: double
> - Default: 0.75

### CPHF_TASKS

> Which tasks to run CPHF For * Valid choices: * -Polarizability *

> - Type: array
> - Default: No Default

### DEBUG

> The amount of debug information printed to the output file

> - Type: integer
> - Default: 0

### DF_BASIS_SCF

> Auxiliary basis for SCF

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

### DO_SINGLETS

> Do singlet states? Default true

> - Type: boolean
> - Default: true

### DO_TRIPLETS

> Do triplet states? Default true

> - Type: boolean
> - Default: true

### EXPLICIT_HAMILTONIAN

> Do explicit hamiltonian only?

> - Type: boolean
> - Default: false

### FITTING_ALGORITHM

> Fitting algorithm (0 for old, 1 for new)

> - Type: integer
> - Default: 0

### FITTING_CONDITION

> The maximum reciprocal condition allowed in the fitting metric

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

### MODULE

> What app to test?

> - Type: string
> - Possible Values: RCIS, RCPHF, RTDHF, RCPKS, RTDA, RTDDFT
> - Default: RCIS

### MP2_OS_SCALE

> The scale factor used for opposite-spin pairs in SCS computations

> - Type: double
> - Default: 6.0/5.0

### MP2_SS_SCALE

> The scale factor used for same-spin pairs in SCS computations

> - Type: double
> - Default: 1.0/3.0

### MP2_TYPE

> What algorithm to use for the MP2 computation

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

### OMP_N_THREAD

> The maximum number of integral threads (0 for omp_get_max_threads())

> - Type: integer
> - Default: 0

### OPDM

> Do compute the one particle density matrix, for properties?

> - Type: boolean
> - Default: false

### OPDM_RELAX

> Do add relaxation terms to the one particle density matrix, for properties?

> - Type: boolean
> - Default: false

### PRINT

> The amount of information printed to the output file

> - Type: integer
> - Default: 1

### REFERENCE

> Reference wavefunction type

> - Type: string
> - Possible Values: RHF, UHF, ROHF
> - Default: RHF

### SCF_TYPE

> SCF Type

> - Type: string
> - Possible Values: DIRECT, DF, PK, OUT_OF_CORE, PS
> - Default: DIRECT

### SCHWARZ_CUTOFF

> The schwarz cutoff value

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

### SCS

> Do perform a spin component scaled MP2 computation?

> - Type: boolean
> - Default: false

### SCS_N

> Do perform a spin component scaled (N) MP2 computation?

> - Type: boolean
> - Default: false

### SOLVER_CONVERGENCE

> Solver convergence threshold (max 2-norm).

> - Type: conv double
> - Default: 1.0e-6

### SOLVER_EXACT_DIAGONAL

> Solver exact diagonal or eigenvalue difference?

> - Type: boolean
> - Default: false

### SOLVER_MAXITER

> Solver maximum iterations

> - Type: integer
> - Default: 100

### SOLVER_MAX_SUBSPACE

> DL Solver maximum number of subspace vectors

> - Type: integer
> - Default: 6

### SOLVER_MIN_SUBSPACE

> DL Solver number of subspace vectors to collapse to

> - Type: integer
> - Default: 2

### SOLVER_NORM

> DL Solver minimum corrector norm to add to subspace

> - Type: double
> - Default: 1.0e-6

### SOLVER_N_GUESS

> DL Solver number of guesses

> - Type: integer
> - Default: 1

### SOLVER_N_ROOT

> DL Solver number of roots

> - Type: integer
> - Default: 1

### SOLVER_PRECONDITION

> Solver precondition type

> - Type: string
> - Possible Values: SUBSPACE, JACOBI, NONE
> - Default: JACOBI

### SOLVER_PRECONDITION_MAXITER

> Solver precondtion max steps

> - Type: integer
> - Default: 1

### SOLVER_PRECONDITION_STEPS

> Solver precondition step type

> - Type: string
> - Possible Values: CONSTANT, TRIANGULAR
> - Default: TRIANGULAR

### SOLVER_QUANTITY

> Solver residue or eigenvector delta

> - Type: string
> - Possible Values: EIGENVECTOR, RESIDUAL
> - Default: RESIDUAL

### SOLVER_TYPE

> Solver type (for interchangeable solvers)

> - Type: string
> - Possible Values: DL, RAYLEIGH
> - Default: DL

### TDHF_MEM_SAFETY_FACTOR

> Memory safety factor for allocating JK

> - Type: double
> - Default: 0.75

## Expert

### JOBTYPE

> Type of job being performed

> - Type: string
> - Default: SP

### WFN

> Wavefunction type

> - Type: string
> - Possible Values: MP2
> - Default: MP2

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