QuantumChemistry
Functionals
Calling Sequence
Description
Options
Examples
xc = value -- string; xc functional for density (DFT) or reduced density matrix (RDMFT) functional theory
The exchange-correlation (xc) option of DensityFunctional allows standard density functionals to be easily requested.
The value of the option must be a string.
The SearchFunctionals command can be used to search for a specific functional or family of functionals.
The possible functionals are as follows: ",AM05" ",APBE" ",BC95" ",FT97" ",LM" ",LYP" ",M05" ",M052X" ",M06" ",M062X" ",M06HF" ",M06L" ",OPB88" ",OPG96" ",OPPBE" ",OPXALPHA" ",P86" ",PBE" ",PBEJRGX" ",PBESOL" ",PKZB" ",PW91" ",Q2D" ",REVTCA" ",REVTPSS" ",RGE2" ",SOGGA11" ",SOGGA11X" ",SPBE" ",TCA" ",TPSS" ",VPBE" ",VSXC" ",WI" ",WI0" ",WL" ",XPBE" ",ZPBEINT" ",ZPBESOL" "2DB86" "2DB86MGC" "2DB88" "2DPBE" "2DPRHG07," "2DPRHG07PRP10," "AIRY," "AK13," "AM05" "APBE," "B1B95" "B1LYP" "B1PW91" "B1WC" "B3LYP" "B3LYP" "B3LYP5" "B3LYPG" "B3P86" "B3P86" "B3P865" "B3P86G" "B3P86G" "B3PW91" "B3PW91" "B3PW915" "B3PW91G" "B5050LYP" "B86" "B86B95" "B86MGC" "B88" "B88B95" "B97" "B971" "B972" "B973" "B97D" "B97GGA1" "B97K" "BAYESIAN" "BB1K" "BHANDH" "BHANDHLYP" "BJ06," "BLOC" "BLOC," "BLYP" "BLYP" "BOP" "BP86" "BPBE" "BPCCAC," "BR89," "C09X," "CAMB3LYP" "CAMYB3LYP" "CAMYBLYP" "DK87R1" "DK87R2" "DLDF" "EDF1" "FT97A" "FT97B" "G96" "GAM" "GVT4," "HCTH120" "HCTH147" "HCTH407" "HCTH407P" "HCTH93" "HCTHA" "HCTHP14" "HCTHP76" "HERMAN," "HFLYP" "HFPW92" "HJSB88" "HJSB88," "HJSB97X" "HJSB97X," "HJSPBE" "HJSPBE," "HJSPBESOL" "HJSPBESOL," "HSE03" "HSE06" "HTBS," "ITYH," "KT1" "KT1," "KT2" "LAG," "LB," "LBM," "LDA" "LDA, 1D" "LDA, 1DCSC" "LDA, 1DLOOS" "LDA, 2D" "LDA, 2DAMGB" "LDA, 2DPRM" "LDA, GL" "LDA, GOMBAS" "LDA, HL" "LDA, ML1" "LDA, ML2" "LDA, OBPW" "LDA, OBPZ" "LDA, PW" "LDA, PWMOD" "LDA, PWRPA" "LDA, PZ" "LDA, PZMOD" "LDA, RC04" "LDA, RPA" "LDA, TETER93" "LDA, VBH" "LDA, VWN" "LDA, VWN1" "LDA, VWN2" "LDA, VWN3" "LDA, VWN4" "LDA, VWNRPA" "LDA, WIGNER" "LDA, XALPHA" "LG93" "LTA," "LVRPW86" "M05" "M05," "M052X" "M052X," "M06" "M06," "M06-L" "M062X" "M062X," "M06HF" "M06HF," "M06L," "M08HX" "M08HX," "M08SO" "M08SO," "M11" "M11," "M11-L" "M11L" "M11L," "MB3LYPRC04" "MB88," "MBEEF" "MK00B," "MN12-L" "MN12-SX" "MN12L" "MN12L," "MN12SX" "MN12SX," "MN15" "MN15-L" "MODTPSS," "MOHLYP" "MOHLYP2" "MPBE" "MPW1B95" "MPW1K" "MPW1LYP" "MPW1PBE" "MPW1PW" "MPW3LYP" "MPW3LYP" "MPW3LYP5" "MPW3LYPG" "MPW3PW" "MPW3PW" "MPW3PW5" "MPW3PWG" "MPW91" "MPWB1K" "MPWLYP1M" "MPWLYP1W" "MS0" "MS0," "MS1" "MS1," "MS2" "MS2," "MS2H" "MS2H," "MVS" "MVSH" "N12" "N12," "N12-SX" "N12SX" "N12SX," "O3LYP" "O3LYP5" "O3LYPG" "OBLYPD" "OL2," "OLYP" "OPBED" "OPTB88VDW," "OPTC," "OPTPBEVDW," "OPTX" "OPTXCORR" "OPWLYPD" "OTPSSD" "PBE" "PBE," "PBE0", "PBE013" "PBE1PBE" "PBE1W" "PBE50" "PBEA" "PBEH" "PBEINT" "PBEJSJR" "PBEK1VDW," "PBELYP1W" "PBEMOL" "PBEOP" "PBER" "PBESOL" "PBESOL," "PBETCA" "PKZB" "PKZB," "PW6B95" "PW86" "PW86B95" "PW91" "PWB6K" "Q2D," "REVB3LYP" "REVB3LYP5" "REVPBE" "REVPBE0" "REVTPSS" "REVTPSS," "REVTPSSH" "RGE2," "RPBE" "RPP09," "RPW86," "SB981A" "SB981B" "SB981C" "SB982A" "SB982B" "SB982C" "SCAN" "SCAN0" "SFAT," "SLATER" , "SOGGA" "SOGGA," "SOGGA11" "SOGGA11," "SOGGA11-X" "SOGGA11X," "SPW92" "SSB," "SSBD," "SSBSW," "SVWN" "TAUHCTH," "TB09," "TH1" "TH2" "TH3" "TH4" "THFC" "THFCFO" "THFCO" "THFL" "TPSS" "TPSS," "TPSS0" "TPSSH" "TPSSLYP1W" "TUNEDCAMB3LYP" "VMT84PBE" "VMTGE" "VMTPBE" "VWN3", "VWN5", "VWNRPA", "WC" "WPBEH," "X1B95" "X3LYP" "X3LYP" "X3LYP5" "X3LYPG" "XB1K" "XC_GGA_C_AM05" "XC_GGA_C_APBE" "XC_GGA_C_BGCP" "XC_GGA_C_FT97" "XC_GGA_C_GAM" "XC_GGA_C_HCTH_A" "XC_GGA_C_LM" "XC_GGA_C_LYP" "XC_GGA_C_N12" "XC_GGA_C_N12_SX" "XC_GGA_C_OPTC" "XC_GGA_C_OP_B88" "XC_GGA_C_OP_G96" "XC_GGA_C_OP_PBE" "XC_GGA_C_OP_PW91" "XC_GGA_C_OP_XALPHA" "XC_GGA_C_P86" "XC_GGA_C_PBE" "XC_GGA_C_PBEFE" "XC_GGA_C_PBEINT" "XC_GGA_C_PBELOC" "XC_GGA_C_PBE_JRGX" "XC_GGA_C_PBE_SOL" "XC_GGA_C_PW91" "XC_GGA_C_Q2D" "XC_GGA_C_REGTPSS" "XC_GGA_C_REVTCA" "XC_GGA_C_RGE2" "XC_GGA_C_SOGGA11" "XC_GGA_C_SOGGA11_X" "XC_GGA_C_SPBE" "XC_GGA_C_TCA" "XC_GGA_C_WI" "XC_GGA_C_WI0" "XC_GGA_C_WL" "XC_GGA_C_XPBE" "XC_GGA_C_ZPBEINT" "XC_GGA_C_ZPBESOL" "XC_GGA_K_ABSP1" "XC_GGA_K_ABSP2" "XC_GGA_K_APBE" "XC_GGA_K_APBEINT" "XC_GGA_K_BALTIN" "XC_GGA_K_DK" "XC_GGA_K_ERNZERHOF" "XC_GGA_K_FR_B88" "XC_GGA_K_FR_PW86" "XC_GGA_K_GE2" "XC_GGA_K_GOLDEN" "XC_GGA_K_GP85" "XC_GGA_K_GR" "XC_GGA_K_LC94" "XC_GGA_K_LIEB" "XC_GGA_K_LLP" "XC_GGA_K_LUDENA" "XC_GGA_K_MEYER" "XC_GGA_K_OL1" "XC_GGA_K_OL2" "XC_GGA_K_PEARSON" "XC_GGA_K_PERDEW" "XC_GGA_K_REVAPBE" "XC_GGA_K_REVAPBEINT" "XC_GGA_K_TFVW" "XC_GGA_K_THAKKAR" "XC_GGA_K_TW1" "XC_GGA_K_TW2" "XC_GGA_K_TW3" "XC_GGA_K_TW4" "XC_GGA_K_VJKS" "XC_GGA_K_VSK" "XC_GGA_K_VW" "XC_GGA_K_YT65" "XC_GGA_XC_B97_D" "XC_GGA_XC_B97_GGA1" "XC_GGA_XC_EDF1" "XC_GGA_XC_HCTH_120" "XC_GGA_XC_HCTH_147" "XC_GGA_XC_HCTH_407" "XC_GGA_XC_HCTH_407P" "XC_GGA_XC_HCTH_93" "XC_GGA_XC_HCTH_P14" "XC_GGA_XC_HCTH_P76" "XC_GGA_XC_KT2" "XC_GGA_XC_MOHLYP" "XC_GGA_XC_MOHLYP2" "XC_GGA_XC_MPWLYP1W" "XC_GGA_XC_OBLYP_D" "XC_GGA_XC_OPBE_D" "XC_GGA_XC_OPWLYP_D" "XC_GGA_XC_PBE1W" "XC_GGA_XC_PBELYP1W" "XC_GGA_XC_TH1" "XC_GGA_XC_TH2" "XC_GGA_XC_TH3" "XC_GGA_XC_TH4" "XC_GGA_XC_TH_FC" "XC_GGA_XC_TH_FCFO" "XC_GGA_XC_TH_FCO" "XC_GGA_XC_TH_FL" "XC_GGA_XC_VV10" "XC_GGA_XC_XLYP" "XC_GGA_X_2D_B86" "XC_GGA_X_2D_B86_MGC" "XC_GGA_X_2D_B88" "XC_GGA_X_2D_PBE" "XC_GGA_X_AIRY" "XC_GGA_X_AK13" "XC_GGA_X_AM05" "XC_GGA_X_APBE" "XC_GGA_X_B86" "XC_GGA_X_B86_MGC" "XC_GGA_X_B86_R" "XC_GGA_X_B88" "XC_GGA_X_BAYESIAN" "XC_GGA_X_BGCP" "XC_GGA_X_BPCCAC" "XC_GGA_X_C09X" "XC_GGA_X_CAP" "XC_GGA_X_DK87_R1" "XC_GGA_X_DK87_R2" "XC_GGA_X_EV93" "XC_GGA_X_FT97_A" "XC_GGA_X_FT97_B" "XC_GGA_X_G96" "XC_GGA_X_GAM" "XC_GGA_X_HCTH_A" "XC_GGA_X_HERMAN" "XC_GGA_X_HJS_B88" "XC_GGA_X_HJS_B88_V2" "XC_GGA_X_HJS_B97X" "XC_GGA_X_HJS_PBE" "XC_GGA_X_HJS_PBE_SOL" "XC_GGA_X_HTBS" "XC_GGA_X_ITYH" "XC_GGA_X_KT1" "XC_GGA_X_LAG" "XC_GGA_X_LAMBDA_CH_N" "XC_GGA_X_LAMBDA_LO_N" "XC_GGA_X_LAMBDA_OC2_N" "XC_GGA_X_LB" "XC_GGA_X_LBM" "XC_GGA_X_LG93" "XC_GGA_X_LV_RPW86" "XC_GGA_X_MB88" "XC_GGA_X_MPBE" "XC_GGA_X_MPW91" "XC_GGA_X_N12" "XC_GGA_X_OL2" "XC_GGA_X_OPTB88_VDW" "XC_GGA_X_OPTPBE_VDW" "XC_GGA_X_OPTX" "XC_GGA_X_PBE" "XC_GGA_X_PBEA" "XC_GGA_X_PBEFE" "XC_GGA_X_PBEINT" "XC_GGA_X_PBEK1_VDW" "XC_GGA_X_PBE_JSJR" "XC_GGA_X_PBE_MOL" "XC_GGA_X_PBE_R" "XC_GGA_X_PBE_SOL" "XC_GGA_X_PBE_TCA" "XC_GGA_X_PW86" "XC_GGA_X_PW91" "XC_GGA_X_Q2D" "XC_GGA_X_RGE2" "XC_GGA_X_RPBE" "XC_GGA_X_RPW86" "XC_GGA_X_SFAT" "XC_GGA_X_SOGGA" "XC_GGA_X_SOGGA11" "XC_GGA_X_SSB" "XC_GGA_X_SSB_D" "XC_GGA_X_SSB_SW" "XC_GGA_X_VMT84_GE" "XC_GGA_X_VMT84_PBE" "XC_GGA_X_VMT_GE" "XC_GGA_X_VMT_PBE" "XC_GGA_X_WC" "XC_GGA_X_WPBEH" "XC_GGA_X_XPBE" "XC_HYB_GGA_XC_B1LYP" "XC_HYB_GGA_XC_B1PW91" "XC_HYB_GGA_XC_B1WC" "XC_HYB_GGA_XC_B3LYP" "XC_HYB_GGA_XC_B3LYP5" "XC_HYB_GGA_XC_B3LYPS" "XC_HYB_GGA_XC_B3P86" "XC_HYB_GGA_XC_B3PW91" "XC_HYB_GGA_XC_B97" "XC_HYB_GGA_XC_B97_1" "XC_HYB_GGA_XC_B97_1P" "XC_HYB_GGA_XC_B97_2" "XC_HYB_GGA_XC_B97_3" "XC_HYB_GGA_XC_B97_K" "XC_HYB_GGA_XC_BHANDH" "XC_HYB_GGA_XC_BHANDHLYP" "XC_HYB_GGA_XC_CAMY_B3LYP" "XC_HYB_GGA_XC_CAMY_BLYP" "XC_HYB_GGA_XC_CAM_B3LYP" "XC_HYB_GGA_XC_CAP0" "XC_HYB_GGA_XC_EDF2" "XC_HYB_GGA_XC_HJS_B88" "XC_HYB_GGA_XC_HJS_B97X" "XC_HYB_GGA_XC_HJS_PBE" "XC_HYB_GGA_XC_HJS_PBE_SOL" "XC_HYB_GGA_XC_HPBEINT" "XC_HYB_GGA_XC_HSE03" "XC_HYB_GGA_XC_HSE06" "XC_HYB_GGA_XC_LCY_BLYP" "XC_HYB_GGA_XC_LCY_PBE" "XC_HYB_GGA_XC_LC_VV10" "XC_HYB_GGA_XC_LRC_WPBE" "XC_HYB_GGA_XC_LRC_WPBEH" "XC_HYB_GGA_XC_MB3LYP_RC04" "XC_HYB_GGA_XC_MPW1K" "XC_HYB_GGA_XC_MPW1PW" "XC_HYB_GGA_XC_MPW3LYP" "XC_HYB_GGA_XC_MPW3PW" "XC_HYB_GGA_XC_MPWLYP1M" "XC_HYB_GGA_XC_O3LYP" "XC_HYB_GGA_XC_PBE0_13" "XC_HYB_GGA_XC_PBEH" "XC_HYB_GGA_XC_REVB3LYP" "XC_HYB_GGA_XC_SB98_1A" "XC_HYB_GGA_XC_SB98_1B" "XC_HYB_GGA_XC_SB98_1C" "XC_HYB_GGA_XC_SB98_2A" "XC_HYB_GGA_XC_SB98_2B" "XC_HYB_GGA_XC_SB98_2C" "XC_HYB_GGA_XC_TUNED_CAM_B3LYP" , "XC_HYB_GGA_XC_WB97" "XC_HYB_GGA_XC_WB97X" "XC_HYB_GGA_XC_WB97X_D" "XC_HYB_GGA_XC_WB97X_V" "XC_HYB_GGA_XC_X3LYP" "XC_HYB_GGA_X_N12_SX" "XC_HYB_GGA_X_SOGGA11_X" "XC_HYB_MGGA_XC_B86B95" "XC_HYB_MGGA_XC_B88B95" "XC_HYB_MGGA_XC_BB1K" "XC_HYB_MGGA_XC_M05" "XC_HYB_MGGA_XC_M05_2X" "XC_HYB_MGGA_XC_M06" "XC_HYB_MGGA_XC_M06_2X" "XC_HYB_MGGA_XC_M06_HF" "XC_HYB_MGGA_XC_M08_HX" "XC_HYB_MGGA_XC_M08_SO" "XC_HYB_MGGA_XC_M11" "XC_HYB_MGGA_XC_MPW1B95" "XC_HYB_MGGA_XC_MPWB1K" "XC_HYB_MGGA_XC_PW6B95" "XC_HYB_MGGA_XC_PW86B95" "XC_HYB_MGGA_XC_PWB6K" "XC_HYB_MGGA_XC_REVTPSSH" "XC_HYB_MGGA_XC_TPSSH" "XC_HYB_MGGA_XC_WB97M_V" "XC_HYB_MGGA_XC_X1B95" "XC_HYB_MGGA_XC_XB1K" "XC_HYB_MGGA_X_DLDF" "XC_HYB_MGGA_X_MN12_SX" "XC_HYB_MGGA_X_MN15" "XC_HYB_MGGA_X_MS2H" "XC_HYB_MGGA_X_MVSH" "XC_HYB_MGGA_X_SCAN0" "XC_LDA_C_1D_CSC" "XC_LDA_C_1D_LOOS" "XC_LDA_C_2D_AMGB" "XC_LDA_C_2D_PRM" "XC_LDA_C_GL" "XC_LDA_C_GOMBAS" "XC_LDA_C_HL" "XC_LDA_C_ML1" "XC_LDA_C_ML2" "XC_LDA_C_OB_PW" "XC_LDA_C_OB_PZ" "XC_LDA_C_PW" "XC_LDA_C_PW_MOD" "XC_LDA_C_PW_RPA" "XC_LDA_C_PZ" "XC_LDA_C_PZ_MOD" "XC_LDA_C_RC04" "XC_LDA_C_RPA" "XC_LDA_C_VBH" "XC_LDA_C_VWN" "XC_LDA_C_VWN_1" "XC_LDA_C_VWN_2" "XC_LDA_C_VWN_3" "XC_LDA_C_VWN_4" "XC_LDA_C_VWN_RPA" "XC_LDA_C_WIGNER" "XC_LDA_C_XALPHA" "XC_LDA_K_LP" "XC_LDA_K_TF" "XC_LDA_X" "XC_LDA_XC_KSDT" "XC_LDA_XC_TETER93" "XC_LDA_XC_ZLP" "XC_LDA_X_1D" "XC_LDA_X_2D" "XC_MGGA_C_BC95" "XC_MGGA_C_CC06" "XC_MGGA_C_CS" "XC_MGGA_C_DLDF" "XC_MGGA_C_M05" "XC_MGGA_C_M05_2X" "XC_MGGA_C_M06" "XC_MGGA_C_M06_2X" "XC_MGGA_C_M06_HF" "XC_MGGA_C_M06_L" "XC_MGGA_C_M08_HX" "XC_MGGA_C_M08_SO" "XC_MGGA_C_M11" "XC_MGGA_C_M11_L" "XC_MGGA_C_MN12_L" "XC_MGGA_C_MN12_SX" "XC_MGGA_C_MN15" "XC_MGGA_C_MN15_L" "XC_MGGA_C_PKZB" "XC_MGGA_C_REVTPSS" "XC_MGGA_C_SCAN" "XC_MGGA_C_TPSS" "XC_MGGA_C_TPSSLOC" "XC_MGGA_C_VSXC" "XC_MGGA_XC_B97M_V" "XC_MGGA_XC_OTPSS_D" "XC_MGGA_XC_TPSSLYP1W" "XC_MGGA_XC_ZLP" "XC_MGGA_X_2D_PRHG07" "XC_MGGA_X_2D_PRHG07_PRP10" "XC_MGGA_X_BJ06" "XC_MGGA_X_BLOC" "XC_MGGA_X_BR89" "XC_MGGA_X_GVT4" "XC_MGGA_X_LTA" "XC_MGGA_X_M05" "XC_MGGA_X_M05_2X" "XC_MGGA_X_M06" "XC_MGGA_X_M06_2X" "XC_MGGA_X_M06_HF" "XC_MGGA_X_M06_L" "XC_MGGA_X_M08_HX" "XC_MGGA_X_M08_SO" "XC_MGGA_X_M11" "XC_MGGA_X_M11_L" "XC_MGGA_X_MBEEF" "XC_MGGA_X_MBEEFVDW" "XC_MGGA_X_MK00" "XC_MGGA_X_MK00B" "XC_MGGA_X_MN12_L" "XC_MGGA_X_MN15_L" "XC_MGGA_X_MODTPSS" "XC_MGGA_X_MS0" "XC_MGGA_X_MS1" "XC_MGGA_X_MS2" "XC_MGGA_X_MVS" "XC_MGGA_X_PKZB" "XC_MGGA_X_REVTPSS" "XC_MGGA_X_RPP09" "XC_MGGA_X_SCAN" "XC_MGGA_X_TAU_HCTH" "XC_MGGA_X_TB09" "XC_MGGA_X_TPSS" "XLYP" "XPBE"
withQuantumChemistry:
A density functional theory (DFT) calculation of the hydrogen fluoride HF molecule
molecule ≔ H,0,0,0,F,0,0,0.95;
molecule≔H,0,0,0,F,0,0,0.95000000
output_hf≔DensityFunctionalmolecule,basis=dz,xc=B3LYP;
output_hf≔DensityFunctional⁡molecule, basis=dz,xc=LDA
See Also
QuantumChemistry DensityFunctional RDMFunctional SearchFunctionals
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