&GLOBAL
    PROJECT  RI_MP2_H2O
    PRINT_LEVEL MEDIUM
    RUN_TYPE MD
    &TIMINGS
        THRESHOLD 0.01
    &END
&END GLOBAL
&MOTION
    &MD
        ENSEMBLE NVE
        STEPS 2
    &END
&END MOTION
&FORCE_EVAL
    METHOD Quickstep
    &DFT
        BASIS_SET_FILE_NAME  HFX_BASIS
        POTENTIAL_FILE_NAME  POTENTIAL
        &MGRID
            CUTOFF  100
            REL_CUTOFF  20
        &END MGRID
        &QS
            METHOD GPW
            EPS_DEFAULT 1.0E-15
            EPS_PGF_ORB 1.0E-30
        &END QS
        &SCF
            SCF_GUESS RESTART
            EPS_SCF 1.0E-7
            MAX_SCF 100
            ! ADDED_MOS 15000 15000
        &END SCF
        &XC
            &XC_FUNCTIONAL NONE
            &END XC_FUNCTIONAL
            &HF
                FRACTION 1.0000000
                &SCREENING
                    EPS_SCHWARZ 1.0E-8
                    SCREEN_ON_INITIAL_P FALSE
                &END SCREENING
            &END HF
            &WF_CORRELATION
                &RI_MP2
                &END
                &INTEGRALS
                  &WFC_GPW
                    CUTOFF  300
                    REL_CUTOFF 50
                    PRINT_LEVEL MEDIUM
                  &END WFC_GPW
                  ERI_METHOD MME
                &END INTEGRALS
                MEMORY  200.
                GROUP_SIZE 1
            &END
        &END XC
    &END DFT
    &SUBSYS
        &CELL
            ABC [angstrom]  8.000   8.000  8.000
        &END CELL
        &KIND H
            BASIS_SET  DZVP-GTH
            BASIS_SET RI_AUX  RI_DZVP-GTH
            POTENTIAL  GTH-HF-q1
        &END KIND
        &KIND O
            BASIS_SET  DZVP-GTH
            BASIS_SET RI_AUX  RI_DZVP-GTH
            POTENTIAL  GTH-HF-q6
        &END KIND
        &TOPOLOGY
            COORD_FILE_NAME  H2O_gas.xyz
            COORD_FILE_FORMAT xyz
            &CENTER_COORDINATES
            &END
        &END TOPOLOGY
    &END SUBSYS
&END FORCE_EVAL
