NMR-SHARC © - Glossary : DFT functionals


# input keyword:     POTENTIAL VWN
# .out: USING DEFAULT VWN-LSD CALCULATION -> identifyer
# +out:               VWN-LSD CALCULATION (ignored)
# sharc_code ($e_nmr_potential) -----------> VWN-LSD
# input keyword:     POTENTIAL PERD
# .out: PERDEW EXCHANGE/PERDEW CORRELATION
# +out: PERDEW EXCHANGE/PERDEW CORRELATION -> identifyer
# sharc_code ($e_nmr_potential) -----------> Pec
# input keyword:     POTENTIAL MIXP
# .out: BECKE EXCHANGE/PERDEW CORRELATION ENERGY WITH VWN POTENTIAL
# +out: BECKE EXCHANGE/PERDEW CORRELATION ENERGY WITH VWN POTENTIAL -> ident.
# sharc_code ($e_nmr_potential) -----------> PecVWN
# input keyword:     POTENTIAL BECKE
# .out: BECKE EXCHANGE/PERDEW CORRELATION
# +out: BECKE EXCHANGE/PERDEW CORRELATION -> identifyer
# sharc_code ($e_nmr_potential) -----------> BePc
# input keyword:    POTENTIAL MIXB
# .out: BECKE EXCHANGE/PERDEW CORRELATION ENERGY WITH VWN POTENTIAL -> ident.
# +out:               VWN-LSD CALCULATION (ignored)
# sharc_code ($e_nmr_potential) -----------> BePcVWN

# input keyword:    POTENTIAL PW91
# .out: PERDEW-WANG-91 EXCHANGE/CORRELATION
# sharc_code ($e_nmr_potential) -----------> PWec91

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dransfld@ccc.uni-erlangen.de ; 1996-09-15