1. XML-Based Construction of Input Files for Computational Chemistry  Use XML files to populate the graphical interface  Use XML files to identify combinations of input exclusive  Use XML files to dynamically disable and enable made by user menus file selections that are incompatible or mutually menu selections based on current menu selection  Use XML files to dynamically inter-convert input files from one comp chem software package to another

2. 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

3. 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 $CIS only for SCFTYP = RHF $CISVEC if RDCISV =.TRUE. is selected in $CIS = ALDET $CIDET only for RUNTYP = ENERGY = ORMAS $CIDET $ORMAS = FOSCI $CIDET only for RUNTYP = ENERGY $SODET = GENCI $CIGEN only for RUNTYP = ENERGY = GUGA $CIDRT gradients available only for SCFTYP = RHF. For other SCFTYP’s, only for RUNTYP= ENERGY, TRUDGE, SURFACE, FFIELD, TRANSITN

4. 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 $BASIS NGAUSS = N21 $BASIS NGAUSS = N31 $BASIS NGAUSS = N311 $BASIS NGAUSS = SBKJC NGAUSS use only for GBASIS = 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

5. XML File for Populating Interface Menus CONTRL SCFTYP RHF UHF ROHF GVB MCSCF NONE MPLEVL 0 2

6. XML File for Populating Interface Menus CITYP NONE CIS ALDET ORMAS FOSCI GENCI GUGA CCTYP NONE LCCD CCD CCSD CCSD(T) CCSD(TQ)......

7. XML File for Identifying Restrictions on Input Selections UHF <restriction inptyp = ”option” grp = ”CONTRL” kw = ”CITYP” menu = “mn_ciOptions” rtyp = “excluded”>CIS MVOQ AVACO PAVACO NCO NSETO NO NPAIR CICOEF AVACO COUPLE F ALPHA BETA CIS CISVEC SCMI MCSCF DET DRT

8. XML File for Identifying Restrictions on Input Selections MRMP MCQDPT TDHF TDHFX GVB <restriction inptyp = ”option” grp = ”CONTRL” kw = ”LOCAL” menu = “mn_localOptions” rtyp = “excluded”>POP <restriction inptyp = ”keyword” grp = ”CONTRL” menu = “mn_methodKeywords” rtyp = “excluded”>MPLEVL <restriction inptyp = ”option” grp = ”CONTRL” kw = ”MPLEVL” menu = “mn_mpOptions” rtyp = “excluded”>2 SCF CIS CISVEC SCMI MCSCF MRMP MCQDPT TDHF TDHFX...

9. Done Cancel Molecular Structure 0 1 Charge: Multiplicity: Symmetry: Descriptive Title: File Edit Molecular Specification

10. 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