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Searched refs:DFTTYP (Results 1 – 25 of 125) sorted by relevance

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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/include/
H A Ddftcom.h72 CHARACTER*6 DFTTYP
75 COMMON /DFTCHR/ DFTTYP, &
/dports/devel/py-cclib/cclib-1.7.1/data/GAMESS/basicFirefly8.0/
H A Ddvb_sp.inp4 $DFT DFTTYP=B3LYP $END
H A Ddvb_td.inp2 DFTTYP=B3LYP $END
H A Ddvb_ir.inp4 $DFT DFTTYP=B3LYP $END
H A Ddvb_td_trplet.inp2 DFTTYP=B3LYP $END
H A Ddvb_un_sp.inp5 $DFT DFTTYP=B3LYP $END
H A Ddvb_gopt_a.inp5 $DFT DFTTYP=B3LYP $END
/dports/devel/py-cclib/cclib-1.7.1/data/GAMESS/basicFirefly8.1/
H A Ddvb_dispersion_bp86_d3zero.inp1 $CONTRL RUNTYP=ENERGY SCFTYP=RHF DFTTYP=BP86 NPRINT=3 DFTD=.T. $END
/dports/devel/py-cclib/cclib-1.7.1/data/GAMESS/basicGAMESS-US2017/
H A Ddvb_td_trplet.inp1 $CONTRL SCFTYP=RHF DFTTYP=B3LYP TDDFT=EXCITE
H A Ddvb_td.inp1 $CONTRL COORD=PRINAXIS SCFTYP=RHF DFTTYP=B3LYP TDDFT=EXCITE
H A Ddvb_sp.inp2 RUNTYP=ENERGY SCFTYP=RHF DFTTYP=B3LYP
H A Ddvb_un_sp.inp2 RUNTYP=ENERGY SCFTYP=UHF DFTTYP=B3LYP
H A Ddvb_gopt_a.inp2 RUNTYP=OPTIMIZE SCFTYP=RHF DFTTYP=B3LYP
H A Ddvb_ir.inp5 $DFT DFTTYP=B3LYP $END
/dports/devel/py-cclib/cclib-1.7.1/data/GAMESS/basicGAMESS-US2018/
H A Ddvb_td_trplet.inp1 $CONTRL SCFTYP=RHF DFTTYP=B3LYP TDDFT=EXCITE
H A Ddvb_sp.inp2 RUNTYP=ENERGY SCFTYP=RHF DFTTYP=B3LYP
H A Ddvb_td.inp1 $CONTRL COORD=PRINAXIS SCFTYP=RHF DFTTYP=B3LYP TDDFT=EXCITE
H A Ddvb_un_sp.inp2 RUNTYP=ENERGY SCFTYP=UHF DFTTYP=B3LYP
H A Ddvb_gopt_a.inp2 RUNTYP=OPTIMIZE SCFTYP=RHF DFTTYP=B3LYP
H A Ddvb_dispersion_bp86_d3zero.inp2 RUNTYP=ENERGY SCFTYP=RHF DFTTYP=BP86 $END
H A Ddvb_ir.inp5 $DFT DFTTYP=B3LYP $END
/dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/exercises_ref/ex2_slater-jastrow-wf-options/orbitals/pbe/gms/
H A Dh2o.pbe.inp1 $CONTRL SCFTYP=ROHF DFTTYP=PBE RUNTYP=ENERGY MULT=1
/dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/REFERENCE/GAMESS/DFT/B3LYP/
H A DH2O.B3LYP.inp1 $CONTRL SCFTYP=ROHF DFTTYP=B3LYP RUNTYP=ENERGY MULT=1
/dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/REFERENCE/GAMESS/DFT/PBE/
H A DH2O.PBE.inp1 $CONTRL SCFTYP=ROHF DFTTYP=PBE RUNTYP=ENERGY MULT=1
/dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/exercises/ex2_slater-jastrow-wf-options/orbitals/pbe/gms/
H A Dh2o.pbe.inp1 $CONTRL SCFTYP=ROHF DFTTYP=PBE RUNTYP=ENERGY MULT=1

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