CCD dispersion energy, 44, 47, 50–51
    result, 51
    running script, 50
ccsddSAPT script, 51
Compall script, 19–24
    architectures, 22
    BLAS, 23
    execution shell, 19
    EXTRADEFS, 20, 22, 23, 58
    front ends, 19
    GAMESS
        64-bit integers, 21
    GAMSI8, 21
    Gaussian, 20
    running, 24
    TARGET, 22
Compall_asymp script, 24

DC⁺BS approach, 35–36, 41, 44, 48
    input files, 36
density-based electrostatics, 6, 12, 51–54
    CCSD densities, 6, 51
    DCBS approach, 51
    MCBS approach, 52
Density-fitting SAPT(DFT), 90

elstdenrot program, 52

Front ends, 6, 19
    ACES, 22, 41
    ATMOL1024, 6, 19, 20, 25, 36, 38, 41, 44, 48
        downloading, 15
        examples, 40
        file splitting, 25, 42
        input, 25
        manuals, 25, 35
    CADPAC, 21, 26, 41
    DALTON, 21, 30, 36, 41
        input, 30
    GAMESS, 6, 21, 27, 36, 39, 41
        examples, 40
        input, 27
        interface, 30
        old versions, 21
        parallel, 65, 67, 68
        runGAMESS script, 24, 28
        source code modification, 27
        VERNO, 19, 21
    Gaussian, 20, 26, 36, 38, 41
        compile options, 20, 23
        examples, 40
        G03, 20, 27, 41
        G09, 20
        G94, 20, 41
        G98, 27
        GAUEXE, 20, 26
        input, 26
        limitations, 27
    interfacing SCF codes with SAPT, 101
    MOLPRO, 21, 30, 36, 41, 44, 48
        examples, 40
        input, 30
        interface patch, 22
        MC⁺BS approach, 32
        SAPT(CC) patch, 86
    old ATMOL, 22, 41
    ORCA, 21, 41, 92
        input, 93

getgeo utility, 56

Introduction, 5–7

MC⁺BS approach, 36–41, 44, 48
    basis set ordering, 38
    input files, 37

Parallel SAPT, 5, 64–80
    architectures, 65
    auxiliary basis, 81
    density fitting, 81, 85
    directory structure, 65
    disk requirements, 80
    dynamic susceptibility functions, 80, 81
    electrostatics from densities, 80, 81
    examples, 68
    front ends, 65, 67, 68
    installation, 67–68
        compall script, 67
    libraries, 65
    memcalc utility, 79
    memory requirements, 79
    message-passing libraries, 65
    pEDI scripts, 82
    platforms, 65, 67
    running, 70–79
        Linux clusters, 73
        SGI, 71
        SP3/SP4, 73
POLCOR, 7, 15

Runlot scripts, 33, 54–56
    input, 54
    invoking, 55

SAPT, 5
    asymptotics, 7, 14
    theory, 5, 12–15
        SAPT2 level, 13
        standard level, 13
    three-body, 5
SAPT script, 33, 50, 51, 58
    gototran, 34
    input, 50
    invocation, 34
    job name, 34
    noscfcp, 34
    output, 51
    running, 33
        shell, 34
    scfcp, 34–36, 38, 48, 49
SAPT(CC), 86–87
SAPT(DFT), 87–96
    density fitting, 90
    examples, 63
SAPT(KS), 87
SAPT2002, 5
SAPT2012
    architectures, 17, 22
        alpha, 22
        g77, 22
        g77_32, 23
        g77_64, 23
        hpux, 23
        ibm32, 22
        ibm64, 22
        ifort, 23
        Linux, 22
        Linux, 64-bit, 22
        Linux, file splitting, 22, 24, 25, 42
        pgf77, 22
        pgf90, 23
        sgi, 22
        sunf90, 20, 23
    calculation outline, 6
    CCINP namelist, 43–44, 51
        AOCC, 44, 48
        CCD, 43, 51
        CCPRINT, 43
        CCSD, 43, 51
        DIIS, 43
        RPA, 43
        SITEA, 43
        SITEB, 43
        TOLAMP, 43
        TOLITER, 43, 51
        VCRIT, 43
        WRTEACH, 44, 51
    compilation, 24
        vars.cfg file, 33
    directory cleaning, 24, 33
    directory structure, 16–17
    disk requirements, 57–58, 60
    downloading, 15
    E2DINP namelist, 50
        CCD, 50
        CCSD, 50
        MPENER, 50
        PCOMP, 50
        PKL, 50
        PMEM, 50
        PNRM, 50
        PSEP, 50
        PT, 50
        RPA, 50
        TOLITER, 50
    ECPs, 48
        example, 63
    examples, 25, 39, 40, 54, 61–63, 112
    front ends, 25–33
    frozen core, 48
    input, 36, 38, 40
    INPUTCOR namelist, 44–49, 51
        CONVAMP, 43, 47
        DCONVAMP, 47, 51
        DELTASCF, 46
        DIRECTE3, 48
        DSPIND, 45, 47
        DSPIX, 45, 47
        E111, 45
        E11, 45
        E122, 46
        E12R, 44
        E12X, 45
        E12, 44
        E13PLR, 45
        E13PL, 45
        E14PLR, 46
        E1CC, 46, 50
        E1S2, 44
        E1TOT, 44
        E21D, 45
        E22D, 45
        E22I, 45
        E2DSP, 45
        E2INDR, 44
        E2IND, 44
        E300D, 45, 47
        E30XDSDQ, 45, 48
        E30XD, 45, 47, 48
        E30XI, 45, 47
        E3INDR, 45, 47
        E3IND, 45, 47
        EEX2D, 44
        EEX2IR, 44
        EEX2I, 44
        EEX2R, 44
        EEX2, 44
        EMP2, 45
        FROZEN, 48, 51
        MEMSAPT, 49, 57
        NFOA, NFOB, 48
        NFVA, NFVB, 48
        PRINT, 48
        SAPT0, 46
        SAPT2, 46
        SAPTKS, 46
        SAPTNOCC, 46
        SAPT, 46, 49
        TE14, 46
    installation, 19–25
        testing, 25, 61, 63–64
    internal data sets, 58–59
    limitations, 35
    memcalc utility, 42, 49, 57
        running, 57
    memory requirements, 42, 49, 57, 60
    new features, 7–11
    output, 49–50
        SAPT interaction energy, 50
        summary table, 49, 64
    performance, 59–60
    porting, 17, 100–101
    relativistic effects, 48
        example, 63
    running, 25–50
        multiple geometries, 33, 54
        vars.cfg file, 33
    SAPTDFT namelist, 88–89
        CKSDISP, 88
        CKSIND, 88
        MAXMEM, 89
    TRN namelist, 41–43
        BASIS, 39, 41
        BLKMB, 32, 38, 39, 41, 44, 48
        DIMER, 36, 38, 41
        ISITACES, 41
        ISITANEW, 41
        ISITATM, 41
        ISITCADP, 41
        ISITDALT, 41
        ISITG03, 26, 41
        ISITG94, 26, 41
        ISITGAMS, 41
        ISITMOLP, 41
        ISITORCA, 41, 92
        MEMTRAN, 42, 57
        NMFILES, 26, 42
        OUT, 42
        SPHG, 39–41
        TAGS, 39, 41
        TOLER, 42