# DFMP2

Performs density-fitted MP2 computations for RHF/UHF/ROHF reference wavefunctions.

## General

### BASIS

> Primary basis set

> - Type: string
> - Possible Values: basis string
> - Default: NONE

### DFMP2_MEM_FACTOR

> % of memory for DF-MP2 three-index buffers

> - Type: double
> - Default: 0.9

### DFMP2_P2_TOLERANCE

> Minimum error in the 2-norm of the P(2) matrix for corrections to Lia and P.

> - Type: conv double
> - Default: 0.0

### DFMP2_P_TOLERANCE

> Minimum error in the 2-norm of the P matrix for skeleton-core Fock matrix derivatives.

> - Type: conv double
> - Default: 0.0

### DF_BASIS_MP2

> Auxiliary basis set for MP2 density fitting computations. Defaults to a RI basis.

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

### DF_INTS_NUM_THREADS

> Number of threads to compute integrals with. 0 is wild card

> - Type: integer
> - Default: 0

### INTS_TOLERANCE

> Schwarz screening threshold. Mininum absolute value below which TEI are neglected.

> - Type: conv double
> - Default: 0.0

### MP2_OS_SCALE

> OS Scale

> - Type: double
> - Default: 6.0

### MP2_SS_SCALE

> SS Scale

> - Type: double
> - Default: 1.0

### ONEPDM

> Do compute one-particle density matrix?

> - Type: boolean
> - Default: false

### OPDM_RELAX

> Do relax the one-particle density matrix?

> - Type: boolean
> - Default: true

## Expert

### DF_INTS_IO

> IO caching for CP corrections, etc

> - Type: string
> - Possible Values: NONE, SAVE, LOAD
> - Default: NONE

### MADMP2_SLEEP

> A helpful option, used only in debugging the MADNESS version

> - Type: integer
> - Default: 0