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XML-Based Construction of Input Files for. Computational Chemistry. Use XML files to populate the graphical interface. menus. Use XML files to identify combinations of input. file selections that are incompatible or mutually. exclusive.
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XML-Based Construction of Input Files for Computational Chemistry Use XML files to populate the graphical interface menus • Use XML files to identify combinations of input file selections that are incompatible or mutually exclusive Use XML files to dynamically disable and enable menu selections based on current menu selection made by user Use XML files to dynamically inter-convert input files from one comp chem software package to another
Example Restrictions for a GAMESS Input File $GROUP $Keyword=Value Required Required Restrictions Group Keyword or Comments $CONTRL SCFTYP = RHF (default) $SCMI optional for RHF = UHF $SCF group optional = ROHF for RHF, UHF, ROHF = GVB $SCF = MCSCF $DET$MCSCF optional or$DRT = NONE $CONTRL CITYP = ALDET RUNTYP=ENERGY = ORMAS and GUESS=MOREAD = FSOCI = GENCI excludes selection of MP2 or = GUGA MPLEVL = 0 (default) = 2 excludes selection of CITYP, CCTYP, and DFTTYP only for SCFTYP = RHF, UHF, ROHF, and MCSCF if SCFTYP = MCSCF, must choose numerical derivatives unless RUNTYP = ENERGY, TRUDGE, SURFACE, or FFIELD $MRMP and $MCQDPT optional if SCFTYP = MCSCF
Example Restrictions for a GAMESS Input File $GROUP $Keyword=Value Required Required Restrictions Group Keyword or Comments $CONTRL CITYP = NONE (default) CITYP excludes selection of MP2, CCTYP, and DFTTYP = CIS $CISonly for SCFTYP = RHF $CISVECif RDCISV = .TRUE. is selected in $CIS = ALDET $CIDETonly for RUNTYP = ENERGY = ORMAS $CIDET $ORMAS = FOSCI $CIDETonly for RUNTYP = ENERGY $SODET = GENCI $CIGENonly for RUNTYP = ENERGY = GUGA $CIDRTgradients available only for SCFTYP = RHF. For other SCFTYP’s, only for RUNTYP= ENERGY, TRUDGE, SURFACE, FFIELD, TRANSITN
Example Restrictions for a GAMESS Input File $GROUP $Keyword=Value Required Required Restrictions Group Keyword or Comments $BASIS GBASIS = MINI optional but if omitted, basis set must be given = MIDI in $DATA group = STO $BASISNGAUSS = N21 $BASISNGAUSS = N31 $BASISNGAUSS = N311 $BASISNGAUSS = SBKJC NGAUSSuse only forGBASIS = STO, N21, N31, N311 = 2, 3, 4, 5, 6 for GBASIS = STO = 3, 6 for GBASIS = N2 = 4, 5, 6 for GBASIS = N31 = 6 for GBASIS = N311 NDFUNC = 0 (default) = 1 = 2 SPLIT2 optional = 3 SPLIT3 optional
XML File for Populating Interface Menus <gamessInput> <groups> <group menu = “none”>CONTRL <keywords> <keyword menu = “none”>SCFTYP <options> <option menu = “method” >RHF</option> <option menu = “method”>UHF</option> <option menu = “method”>ROHF</option> <option menu = “method”>GVB</option> <option menu = “method”>MCSCF</option> <option menu = “method”>NONE</option> </options> </keyword> <keyword menu = “methodOptions”>MPLEVL <options> <option menu = “mpOptions”>0</option> <option menu = “mpOptions”>2</option> </options> </keyword>
XML File for Populating Interface Menus <keyword menu = “methodOptions”>CITYP <options> <option menu = “ciOptions”>NONE</option> <option menu = “ciOptions”>CIS</option> <option menu = “ciOptions”>ALDET</option> <option menu = “ciOptions”>ORMAS</option> <option menu = “ciOptions”>FOSCI</option> <option menu = “ciOptions”>GENCI</option> <option menu = “ciOptions”>GUGA</option> </options> </keyword> <keyword menu = “methodOptions”>CCTYP <options> <option menu = “ciOptions”>NONE</option> <option menu = “ciOptions”>LCCD</option> <option menu = “ciOptions”>CCD</option> <option menu = “ciOptions”>CCSD</option> <option menu = “ciOptions”>CCSD(T)</option> <option menu = “ciOptions”>CCSD(TQ)</option> . . . </options> </keyword> . . . </gamessInput>
XML File for Identifying Restrictions on Input Selections <gamessInputRestrictions> <method_restrictions> <input inptyp=”option” grp = ”CONTRL” kw = ”SCFTYP” menu = ”mn_methodOptions”>UHF <restriction inptyp = ”option” grp = ”CONTRL” kw = ”CITYP” menu = “mn_ciOptions” rtyp = “excluded”>CIS</restriction> <restriction inptyp = ”keyword” grp = ”SCF” menu = “mn_scf” rtyp = “excluded”>MVOQ</restriction> <restriction inptyp = ”keyword” grp = ”SCF” menu = “mn_scf” rtyp = “excluded”>AVACO</restriction> <restriction inptyp = ”keyword” grp = ”SCF” menu = “mn_scf” rtyp = “excluded”>PAVACO</restriction> <restriction inptyp = ”keyword” grp = ”SCF” menu = “mn_scf” rtyp = “excluded”>NCO</restriction> <restriction inptyp = ”keyword” grp = ”SCF” menu = “mn_scf” rtyp = “excluded”>NSETO</restriction> <restriction inptyp = ”keyword” grp = ”SCF” menu = “mn_scf” rtyp = “excluded”>NO</restriction> <restriction inptyp = ”keyword” grp = ”SCF” menu = “mn_scf” rtyp = “excluded”>NPAIR</restriction> <restriction inptyp = ”keyword” grp = ”SCF” menu = “mn_scf” rtyp = “excluded”>CICOEF</restriction> <restriction inptyp = ”keyword” grp = ”SCF” menu = “mn_scf” rtyp = “excluded”>AVACO</restriction> <restriction inptyp = ”keyword” grp = ”SCF” menu = “mn_scf” rtyp = “excluded”>COUPLE</restriction> <restriction inptyp = ”keyword” grp = ”SCF” menu = “mn_scf” rtyp = “excluded”>F</restriction> <restriction inptyp = ”keyword” grp = ”SCF” menu = “mn_scf” rtyp = “excluded”>ALPHA</restriction> <restriction inptyp = ”keyword” grp = ”SCF” menu = “mn_scf” rtyp = “excluded”>BETA</restriction> <restriction inptyp = ”group” menu = “mn_group” rtyp = “excluded”>CIS</restriction> <restriction inptyp = ”group” menu = “mn_group” rtyp = “excluded”>CISVEC</restriction> <restriction inptyp = ”group” menu = “mn_group” rtyp = “excluded”>SCMI</restriction> <restriction inptyp = ”group” menu = “mn_group” rtyp = “excluded”>MCSCF</restriction> <restriction inptyp = ”group” menu = “mn_group” rtyp = “excluded”>DET</restriction> <restriction inptyp = ”group” menu = “mn_group” rtyp = “excluded”>DRT</restriction>
XML File for Identifying Restrictions on Input Selections <restriction inptyp = ”group” menu = “mn_group” rtyp = “excluded”>MRMP</restriction> <restriction inptyp = ”group” menu = “mn_group” rtyp = “excluded”>MCQDPT</restriction> <restriction inptyp = ”group” menu = “mn_group” rtyp = “excluded”>TDHF</restriction> <restriction inptyp = ”group” menu = “mn_group” rtyp = “excluded”>TDHFX</restriction> </input> <input inptyp=”option” grp = ”CONTRL” kw = ”SCFTYP” menu = ”mn_methodOptions”>GVB <restriction inptyp = ”option” grp = ”CONTRL” kw = ”LOCAL” menu = “mn_localOptions” rtyp = “excluded”>POP</restriction> <restriction inptyp = ”keyword” grp = ”CONTRL” menu = “mn_methodKeywords” rtyp = “excluded”>MPLEVL</restriction> <restriction inptyp = ”option” grp = ”CONTRL” kw = ”MPLEVL” menu = “mn_mpOptions” rtyp = “excluded”>2</restriction> <restriction inptyp = ”group” menu = “mn_group” rtyp = “required”>SCF</restriction> <restriction inptyp = ”group” menu = “mn_group” rtyp = “excluded”>CIS</restriction> <restriction inptyp = ”group” menu = “mn_group” rtyp = “excluded”>CISVEC</restriction> <restriction inptyp = ”group” menu = “mn_group” rtyp = “excluded”>SCMI</restriction> <restriction inptyp = ”group” menu = “mn_group” rtyp = “excluded”>MCSCF</restriction> <restriction inptyp = ”group” menu = “mn_group” rtyp = “excluded”>MRMP</restriction> <restriction inptyp = ”group” menu = “mn_group” rtyp = “excluded”>MCQDPT</restriction> <restriction inptyp = ”group” menu = “mn_group” rtyp = “excluded”>TDHF</restriction> <restriction inptyp = ”group” menu = “mn_group” rtyp = “excluded”>TDHFX</restriction> </input> </method_restrictions> . . . </gamessInputRestrictions>
Molecular Specification File Edit Descriptive Title: Charge: Multiplicity: 0 1 Symmetry: Molecular Structure Done Cancel
Future Interface Development Plans Near-term: (end of September) Completion of GAMESS interface Complete addition of functionality to remaining menus Categorize submenu items in order to compress their length Incorporate molecular display into GAMESS interface Intermediate-term: (end of 3 - 5 months) Construct interface for NWChem and MolPro using the XML constructs from GAMESS interface Far-term: (end of 6 months) Reconstruct Gaussian interface using the XML constructs from GAMESS interface Inter-conversion between interfaces for Gaussian, GAMESS, NWChem, and MolPro
