| /dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/REFERENCE/GAMESS/DFT/BLYP/ |
| H A D | H2O.BLYP.inp | 1 $CONTRL SCFTYP=ROHF DFTTYP=BLYP RUNTYP=ENERGY MULT=1
|
| H A D | H2O.BLYP.output | 67 INPUT CARD> $CONTRL SCFTYP=ROHF DFTTYP=BLYP RUNTYP=ENERGY MULT=1
222 DFTTYP=BLYP
235 DFTTYP=BLYP TDDFT =NONE
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| /dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/REFERENCE/GAMESS/DFT/PBE0/ |
| H A D | H2O.PBE0.inp | 1 $CONTRL SCFTYP=ROHF DFTTYP=PBE0 RUNTYP=ENERGY MULT=1
|
| H A D | H2O.PBE0.output | 67 INPUT CARD> $CONTRL SCFTYP=ROHF DFTTYP=PBE0 RUNTYP=ENERGY MULT=1
222 DFTTYP=PBE0
235 DFTTYP=PBE0 TDDFT =NONE
|
| /dports/science/qmcpack/qmcpack-3.11.0/tests/converter/test_HDF5_FeCO6/ |
| H A D | FeCO6.inp | 2 $CONTRL SCFTYP=ROHF RUNTYP=ENERGY DFTTYP=B3LYP MULT=5
|
| /dports/science/qmcpack/qmcpack-3.11.0/tests/molecules/FeCO6_b3lyp_gms/gamess/ |
| H A D | FeCO6.inp | 2 $CONTRL SCFTYP=ROHF RUNTYP=ENERGY DFTTYP=B3LYP MULT=5
|
| /dports/science/multiwfn/gMultiwfn-3.4.1-0-14-ge873677/examples/ |
| H A D | UKS_cc-pVDZ.gms | 96 INPUT CARD> $CONTRL SCFTYP=UHF RUNTYP=Energy ISPHER=1 DFTTYP=BLYP mult=3 $END
243 DFTTYP=BLYP
256 DFTTYP=BLYP TDDFT =NONE
|
| /dports/science/wxmacmolplt/wxmacmolplt-7.7-43-g9a46f7a/src/ |
| H A D | Files.cpp | 86 char Line[kMaxLineLength], token[kMaxLineLength], DFTTYP[kMaxLineLength]=""; in OpenGAMESSInput() local
126 ReadStringKeyword(Line, "DFTTYP", DFTTYP); in OpenGAMESSInput()
393 if (strlen(DFTTYP) > 0) { in OpenGAMESSInput()
394 MainData->InputOptions->DFT.SetFunctional(DFTTYP); in OpenGAMESSInput()
2800 char DFTTYP[kMaxLineLength]; in OpenGAMESSlog() local
2801 if (ReadStringKeyword(LineText, "DFTTYP", DFTTYP)) { in OpenGAMESSlog()
2802 MainData->InputOptions->DFT.SetFunctional(DFTTYP); in OpenGAMESSlog()
2815 char DFTTYP[kMaxLineLength]; in OpenGAMESSlog() local
2817 if (ReadStringKeyword(LineText, "DFTTYP", DFTTYP)) { in OpenGAMESSlog()
2818 MainData->InputOptions->DFT.SetFunctional(DFTTYP); in OpenGAMESSlog()
|
| /dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/exercises_ref/ex2_slater-jastrow-wf-options/orbitals/pbe/gms/ |
| H A D | h2o.pbe.out | 86 INPUT CARD> $CONTRL SCFTYP=ROHF DFTTYP=PBE RUNTYP=ENERGY MULT=1
241 DFTTYP=PBE
254 DFTTYP=PBE TDDFT =NONE
|
| /dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/exercises_ref/ex2_slater-jastrow-wf-options/orbitals/pbe/convert/ |
| H A D | h2o.pbe.out | 86 INPUT CARD> $CONTRL SCFTYP=ROHF DFTTYP=PBE RUNTYP=ENERGY MULT=1
241 DFTTYP=PBE
254 DFTTYP=PBE TDDFT =NONE
|
| /dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/REFERENCE/GAMESS/DFT/B3LYP/ |
| H A D | H2O.B3LYP.output | 67 INPUT CARD> $CONTRL SCFTYP=ROHF DFTTYP=B3LYP RUNTYP=ENERGY MULT=1
222 DFTTYP=B3LYP
235 DFTTYP=B3LYP TDDFT =NONE
|
| /dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/REFERENCE/GAMESS/DFT/PBE/ |
| H A D | H2O.PBE.output | 67 INPUT CARD> $CONTRL SCFTYP=ROHF DFTTYP=PBE RUNTYP=ENERGY MULT=1
222 DFTTYP=PBE
235 DFTTYP=PBE TDDFT =NONE
|
| /dports/devel/py-cclib/cclib-1.7.1/data/GAMESS/basicGAMESS-US2018/ |
| H A D | dvb_td_trplet.out | 104 INPUT CARD> $CONTRL SCFTYP=RHF DFTTYP=B3LYP TDDFT=EXCITE
457 DFTTYP=B3LYP
470 DFTTYP=B3LYP TDDFT =EXCITE
|
| H A D | dvb_ir.out | 108 INPUT CARD> $DFT DFTTYP=B3LYP $END
395 KEYWORD DFTTYP IN $DFT IS NOW OBSOLETE.
396 PLEASE ENTER DFTTYP IN THE $CONTRL GROUP IN FUTURE INPUT FILES.
407 DFTTYP=B3LYP
420 DFTTYP=B3LYP TDDFT =NONE
|
| /dports/devel/py-cclib/cclib-1.7.1/data/GAMESS/basicGAMESS-US2017/ |
| H A D | dvb_td_trplet.out | 95 INPUT CARD> $CONTRL SCFTYP=RHF DFTTYP=B3LYP TDDFT=EXCITE
442 DFTTYP=B3LYP
455 DFTTYP=B3LYP TDDFT =EXCITE
|
| H A D | dvb_ir.out | 99 INPUT CARD> $DFT DFTTYP=B3LYP $END
386 KEYWORD DFTTYP IN $DFT IS NOW OBSOLETE.
387 PLEASE ENTER DFTTYP IN THE $CONTRL GROUP IN FUTURE INPUT FILES.
392 DFTTYP=B3LYP
405 DFTTYP=B3LYP TDDFT =NONE
|
| /dports/devel/py-cclib/cclib-1.7.1/data/GAMESS/basicFirefly8.0/ |
| H A D | water_mp2.out | 167 DFTTYP=NONE
|
| H A D | dvb_td.out | 55 INPUT CARD> DFTTYP=B3LYP $END
350 DFTTYP=B3LYP
|
| H A D | dvb_td_trplet.out | 55 INPUT CARD> DFTTYP=B3LYP $END
350 DFTTYP=B3LYP
|
| /dports/science/qmcpack/qmcpack-3.11.0/tests/converter/test_He_sto3g/ |
| H A D | he.out | 160 DFTTYP=NONE TDDFT =NONE
|
| /dports/science/qmcpack/qmcpack-3.11.0/tests/converter/test_Be_sto3g/ |
| H A D | be.out | 181 DFTTYP=NONE TDDFT =NONE
|
| /dports/science/qmcpack/qmcpack-3.11.0/tests/converter/test_C_sto3g/ |
| H A D | carbon.out | 181 DFTTYP=NONE TDDFT =NONE
|
| /dports/science/qmcpack/qmcpack-3.11.0/docs/ |
| H A D | lab_advanced_molecules.rst | 416 need to add “DFTTYP” to the ``$CONTRL ... $END`` section and set it to the desired functional
417 type, for example, “DFTTYP=PBE” for a PBE functional. This variable must
618 is the definition of the DFTTYP parameter. If this is set in the $CONTROL
752 #. For all single-determinant calculations (HF and DFT with any DFTTYP):
|
| /dports/science/qmcpack/qmcpack-3.11.0/tests/converter/test_Be_ccd/ |
| H A D | be_ccd.out | 203 DFTTYP=NONE TDDFT =NONE
|
| /dports/science/qmcpack/qmcpack-3.11.0/tests/converter/test_HDF5_Be_ccd/ |
| H A D | be_ccd.out | 203 DFTTYP=NONE TDDFT =NONE
|