GamessPropDialog 0 0 450 512 GAMESS Properties 9 6 0 6 "Energy" = Energy Minina, "Optimization" = Equilibrium Geometry 0 Energy Optimization Qt::Horizontal QSizePolicy::Expanding 231 20 0 6 5 5 1 0 40 0 true true 1 0 0 0 Change the GAMESS jig color Choose... false 0 6 Name : Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter Calculate : Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter Description : Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter Color : Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter Name of the GAMESS jig Description, also placed in the $DATA section of the INP file 80 Qt::Horizontal QSizePolicy::Expanding 191 25 0 6 Electronic Structure Properties 9 6 0 6 Restricted Hartree-Fock RHF true Unrestricted Hartree-Fock UHF Restricted Open-shell Hartree-Fock ROHF 0 6 Charge: Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter The total charge of the structure (IGHARG) 1 -1 Multiplicity: Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter N + 1, where N is the number of unpaired electrons (MULT) 1 2 3 4 5 6 7 System Memory and Usage 9 6 0 6 Memory : Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter System memory reserved for calculation 1024 70 MB Run the calculation in RAM DirectSCF true Opens INP file in an editor Open Input File in text editor Save GAMESS parameters and launch job Save and Run false Cancel Cancel false false Save GAMESS parameters and generates the INP file Save false Qt::Horizontal QSizePolicy::Expanding 121 27 30 27 What's This Help Utility ../../../../:icons/GamessPropDialog_image1 Convergence Criteria 9 6 Qt::Horizontal QSizePolicy::Expanding 40 20 Qt::Horizontal QSizePolicy::Expanding 40 20 0 6 false Iterations : false Maximum number of SCF iteration cycles (MAXIT) 50 0 6 false RMSD: false Sans Serif 9 50 false false false false Gradient convergence tolerance (OPTTOL) 1 Coarse Medium Fine Very Fine Qt::Horizontal QSizePolicy::Expanding 40 20 0 6 Energy and Density: Accuracy of the electron density convergence (CONV) 1 Coarse Medium Fine Very Fine Electron Correlation Method 9 6 0 6 0 6 false Read $HESS group from previous output file Read $HESS Group false Read $VEC group from previous output file Read $VEC Group false Frequencies 11 6 Neglect electron correlation None true Perform a density functional theory calculation DFT Perform a Second-Order Moeller Plesset calculation MP2 0 6 0 6 0 6 false Functional: Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter false Grid Size: Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter 0 6 false Density functional SLATER (E) BECKE (E) GILL (E) PBE (E) VWN (C) LYP (C) OP (C) SVWN/LDA (E+C) SLYP (E+C) SOP (E+C) BVWN (E+C) BLYP (E+C) BOP (E+C) GVWN (E+C) GLYP (E+C) GOP (E+C) PBEVWN (E+C) PBELYP (E+C) PBEOP (E+C) BHHLYP (H) B3LYP (H) false Grid spacing for the DFT calculation 1 Coarse Default Fine Army Grade false Include both the valence and core electrons in the MP2 calculation Core electrons? 0 6 Basis Set : Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter Gaussian-type basis sets and semi-empirical parameters 0 AM1 PM3 STO-3G STO-6G 3-21G 3-21G* 6-31G 6-31G(d) 6-31G(d,p) 6-31+G(d) 6-31+G(d,p) 6-31++G(d) 6-31++G(d,p) 6-311G 6-311G(d) 6-311G(d,p) 6-311+G(d,p) 6-311++G(d,p) Qt::Horizontal QSizePolicy::Expanding 20 20 cancel_btn clicked() GamessPropDialog reject() 20 20 20 20 save_btn clicked() GamessPropDialog accept() 20 20 20 20