<ui version="4.0" > <class>GamessPropDialog</class> <widget class="QDialog" name="GamessPropDialog" > <property name="geometry" > <rect> <x>0</x> <y>0</y> <width>450</width> <height>512</height> </rect> </property> <property name="windowTitle" > <string>GAMESS Properties</string> </property> <property name="windowIcon" > <iconset/> </property> <layout class="QGridLayout" > <property name="margin" > <number>9</number> </property> <property name="spacing" > <number>6</number> </property> <item row="0" column="0" colspan="5" > <layout class="QGridLayout" > <property name="margin" > <number>0</number> </property> <property name="spacing" > <number>6</number> </property> <item row="1" column="1" > <widget class="QComboBox" name="runtyp_combox" > <property name="toolTip" > <string>"Energy" = Energy Minina, "Optimization" = Equilibrium Geometry</string> </property> <property name="currentIndex" > <number>0</number> </property> <item> <property name="text" > <string>Energy</string> </property> </item> <item> <property name="text" > <string>Optimization</string> </property> </item> </widget> </item> <item row="1" column="2" colspan="2" > <spacer> <property name="orientation" > <enum>Qt::Horizontal</enum> </property> <property name="sizeType" > <enum>QSizePolicy::Expanding</enum> </property> <property name="sizeHint" > <size> <width>231</width> <height>20</height> </size> </property> </spacer> </item> <item row="3" column="1" colspan="2" > <layout class="QHBoxLayout" > <property name="margin" > <number>0</number> </property> <property name="spacing" > <number>6</number> </property> <item> <widget class="QLabel" name="jig_color_pixmap" > <property name="sizePolicy" > <sizepolicy> <hsizetype>5</hsizetype> <vsizetype>5</vsizetype> <horstretch>1</horstretch> <verstretch>0</verstretch> </sizepolicy> </property> <property name="minimumSize" > <size> <width>40</width> <height>0</height> </size> </property> <property name="scaledContents" > <bool>true</bool> </property> </widget> </item> <item> <widget class="QPushButton" name="choose_color_btn" > <property name="enabled" > <bool>true</bool> </property> <property name="sizePolicy" > <sizepolicy> <hsizetype>1</hsizetype> <vsizetype>0</vsizetype> <horstretch>0</horstretch> <verstretch>0</verstretch> </sizepolicy> </property> <property name="toolTip" > <string>Change the GAMESS jig color</string> </property> <property name="text" > <string>Choose...</string> </property> <property name="autoDefault" > <bool>false</bool> </property> </widget> </item> </layout> </item> <item rowspan="4" row="0" column="0" > <layout class="QVBoxLayout" > <property name="margin" > <number>0</number> </property> <property name="spacing" > <number>6</number> </property> <item> <widget class="QLabel" name="psetslbl_2_2" > <property name="text" > <string>Name :</string> </property> <property name="alignment" > <set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set> </property> </widget> </item> <item> <widget class="QLabel" name="textLabel1_2_3" > <property name="text" > <string>Calculate :</string> </property> <property name="alignment" > <set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set> </property> </widget> </item> <item> <widget class="QLabel" name="textLabel1_3" > <property name="text" > <string>Description :</string> </property> <property name="alignment" > <set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set> </property> </widget> </item> <item> <widget class="QLabel" name="textLabel1_3_2" > <property name="text" > <string>Color :</string> </property> <property name="alignment" > <set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set> </property> </widget> </item> </layout> </item> <item row="0" column="1" colspan="3" > <widget class="QLineEdit" name="name_linedit" > <property name="toolTip" > <string>Name of the GAMESS jig</string> </property> <property name="text" > <string/> </property> </widget> </item> <item row="2" column="1" colspan="3" > <widget class="QLineEdit" name="comment_linedit" > <property name="toolTip" > <string>Description, also placed in the $DATA section of the INP file</string> </property> <property name="text" > <string/> </property> <property name="maxLength" > <number>80</number> </property> </widget> </item> <item row="3" column="3" > <spacer> <property name="orientation" > <enum>Qt::Horizontal</enum> </property> <property name="sizeType" > <enum>QSizePolicy::Expanding</enum> </property> <property name="sizeHint" > <size> <width>191</width> <height>25</height> </size> </property> </spacer> </item> </layout> </item> <item row="1" column="0" colspan="5" > <layout class="QHBoxLayout" > <property name="margin" > <number>0</number> </property> <property name="spacing" > <number>6</number> </property> <item> <widget class="QGroupBox" name="scftyp_grpbox" > <property name="title" > <string>Electronic Structure Properties</string> </property> <layout class="QGridLayout" > <property name="margin" > <number>9</number> </property> <property name="spacing" > <number>6</number> </property> <item row="0" column="0" > <layout class="QHBoxLayout" > <property name="margin" > <number>0</number> </property> <property name="spacing" > <number>6</number> </property> <item> <widget class="QRadioButton" name="rhf_radiobtn" > <property name="toolTip" > <string>Restricted Hartree-Fock</string> </property> <property name="text" > <string>RHF</string> </property> <property name="checked" > <bool>true</bool> </property> </widget> </item> <item> <widget class="QRadioButton" name="uhf_radiobtn" > <property name="toolTip" > <string>Unrestricted Hartree-Fock</string> </property> <property name="text" > <string>UHF</string> </property> </widget> </item> <item> <widget class="QRadioButton" name="rohf_radiobtn" > <property name="toolTip" > <string>Restricted Open-shell Hartree-Fock</string> </property> <property name="text" > <string>ROHF</string> </property> </widget> </item> </layout> </item> <item row="1" column="0" > <layout class="QHBoxLayout" > <property name="margin" > <number>0</number> </property> <property name="spacing" > <number>6</number> </property> <item> <widget class="QLabel" name="textLabel1_4" > <property name="text" > <string>Charge:</string> </property> <property name="alignment" > <set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set> </property> </widget> </item> <item> <widget class="QSpinBox" name="icharg_spinbox" > <property name="toolTip" > <string>The total charge of the structure (IGHARG)</string> </property> <property name="maximum" > <number>1</number> </property> <property name="minimum" > <number>-1</number> </property> </widget> </item> <item> <widget class="QLabel" name="textLabel1_2_2" > <property name="text" > <string>Multiplicity:</string> </property> <property name="alignment" > <set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set> </property> </widget> </item> <item> <widget class="QComboBox" name="multi_combox" > <property name="toolTip" > <string>N + 1, where N is the number of unpaired electrons (MULT)</string> </property> <item> <property name="text" > <string>1</string> </property> </item> <item> <property name="text" > <string>2</string> </property> </item> <item> <property name="text" > <string>3</string> </property> </item> <item> <property name="text" > <string>4</string> </property> </item> <item> <property name="text" > <string>5</string> </property> </item> <item> <property name="text" > <string>6</string> </property> </item> <item> <property name="text" > <string>7</string> </property> </item> </widget> </item> </layout> </item> </layout> </widget> </item> <item> <widget class="QGroupBox" name="groupBox8" > <property name="title" > <string>System Memory and Usage</string> </property> <layout class="QGridLayout" > <property name="margin" > <number>9</number> </property> <property name="spacing" > <number>6</number> </property> <item row="0" column="0" > <layout class="QHBoxLayout" > <property name="margin" > <number>0</number> </property> <property name="spacing" > <number>6</number> </property> <item> <widget class="QLabel" name="textLabel2_2" > <property name="text" > <string>Memory :</string> </property> <property name="alignment" > <set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set> </property> </widget> </item> <item> <widget class="QSpinBox" name="memory_spinbox" > <property name="toolTip" > <string>System memory reserved for calculation</string> </property> <property name="maximum" > <number>1024</number> </property> <property name="minimum" > <number>70</number> </property> </widget> </item> <item> <widget class="QLabel" name="textLabel1" > <property name="text" > <string>MB</string> </property> </widget> </item> </layout> </item> <item row="1" column="0" > <widget class="QCheckBox" name="dirscf_checkbox" > <property name="toolTip" > <string>Run the calculation in RAM</string> </property> <property name="text" > <string>DirectSCF</string> </property> <property name="checked" > <bool>true</bool> </property> </widget> </item> </layout> </widget> </item> </layout> </item> <item row="4" column="0" colspan="5" > <widget class="QCheckBox" name="edit_input_file_cbox" > <property name="toolTip" > <string>Opens INP file in an editor</string> </property> <property name="text" > <string>Open Input File in text editor</string> </property> </widget> </item> <item row="5" column="2" > <widget class="QPushButton" name="run_job_btn" > <property name="toolTip" > <string>Save GAMESS parameters and launch job</string> </property> <property name="text" > <string>Save and Run</string> </property> <property name="autoDefault" > <bool>false</bool> </property> </widget> </item> <item row="5" column="4" > <widget class="QPushButton" name="cancel_btn" > <property name="toolTip" > <string>Cancel</string> </property> <property name="text" > <string>Cancel</string> </property> <property name="autoDefault" > <bool>false</bool> </property> <property name="default" > <bool>false</bool> </property> </widget> </item> <item row="5" column="3" > <widget class="QPushButton" name="save_btn" > <property name="toolTip" > <string>Save GAMESS parameters and generates the INP file</string> </property> <property name="text" > <string>Save</string> </property> <property name="autoDefault" > <bool>false</bool> </property> </widget> </item> <item row="5" column="1" > <spacer> <property name="orientation" > <enum>Qt::Horizontal</enum> </property> <property name="sizeType" > <enum>QSizePolicy::Expanding</enum> </property> <property name="sizeHint" > <size> <width>121</width> <height>27</height> </size> </property> </spacer> </item> <item row="5" column="0" > <widget class="QToolButton" name="whats_this_btn" > <property name="minimumSize" > <size> <width>30</width> <height>27</height> </size> </property> <property name="toolTip" > <string>What's This Help Utility</string> </property> <property name="text" > <string/> </property> <property name="icon" > <iconset>../../../../:icons/GamessPropDialog_image1</iconset> </property> </widget> </item> <item row="3" column="0" colspan="5" > <widget class="QGroupBox" name="groupBox3" > <property name="title" > <string>Convergence Criteria</string> </property> <layout class="QGridLayout" > <property name="margin" > <number>9</number> </property> <property name="spacing" > <number>6</number> </property> <item row="0" column="3" > <spacer> <property name="orientation" > <enum>Qt::Horizontal</enum> </property> <property name="sizeType" > <enum>QSizePolicy::Expanding</enum> </property> <property name="sizeHint" > <size> <width>40</width> <height>20</height> </size> </property> </spacer> </item> <item row="0" column="5" > <spacer> <property name="orientation" > <enum>Qt::Horizontal</enum> </property> <property name="sizeType" > <enum>QSizePolicy::Expanding</enum> </property> <property name="sizeHint" > <size> <width>40</width> <height>20</height> </size> </property> </spacer> </item> <item row="0" column="4" > <layout class="QVBoxLayout" > <property name="margin" > <number>0</number> </property> <property name="spacing" > <number>6</number> </property> <item> <widget class="QLabel" name="iterations_lbl" > <property name="enabled" > <bool>false</bool> </property> <property name="text" > <string>Iterations :</string> </property> </widget> </item> <item> <widget class="QSpinBox" name="iterations_spinbox" > <property name="enabled" > <bool>false</bool> </property> <property name="toolTip" > <string>Maximum number of SCF iteration cycles (MAXIT)</string> </property> <property name="value" > <number>50</number> </property> </widget> </item> </layout> </item> <item row="0" column="2" > <layout class="QVBoxLayout" > <property name="margin" > <number>0</number> </property> <property name="spacing" > <number>6</number> </property> <item> <widget class="QLabel" name="rmsd_lbl" > <property name="enabled" > <bool>false</bool> </property> <property name="text" > <string>RMSD:</string> </property> </widget> </item> <item> <widget class="QComboBox" name="rmsd_combox" > <property name="enabled" > <bool>false</bool> </property> <property name="font" > <font> <family>Sans Serif</family> <pointsize>9</pointsize> <weight>50</weight> <italic>false</italic> <bold>false</bold> <underline>false</underline> <strikeout>false</strikeout> </font> </property> <property name="toolTip" > <string>Gradient convergence tolerance (OPTTOL)</string> </property> <property name="currentIndex" > <number>1</number> </property> <item> <property name="text" > <string>Coarse</string> </property> </item> <item> <property name="text" > <string>Medium</string> </property> </item> <item> <property name="text" > <string>Fine</string> </property> </item> <item> <property name="text" > <string>Very Fine</string> </property> </item> </widget> </item> </layout> </item> <item row="0" column="1" > <spacer> <property name="orientation" > <enum>Qt::Horizontal</enum> </property> <property name="sizeType" > <enum>QSizePolicy::Expanding</enum> </property> <property name="sizeHint" > <size> <width>40</width> <height>20</height> </size> </property> </spacer> </item> <item row="0" column="0" > <layout class="QVBoxLayout" > <property name="margin" > <number>0</number> </property> <property name="spacing" > <number>6</number> </property> <item> <widget class="QLabel" name="textLabel3" > <property name="text" > <string>Energy and Density:</string> </property> </widget> </item> <item> <widget class="QComboBox" name="density_conv_combox" > <property name="toolTip" > <string>Accuracy of the electron density convergence (CONV)</string> </property> <property name="currentIndex" > <number>1</number> </property> <item> <property name="text" > <string>Coarse</string> </property> </item> <item> <property name="text" > <string>Medium</string> </property> </item> <item> <property name="text" > <string>Fine</string> </property> </item> <item> <property name="text" > <string>Very Fine</string> </property> </item> </widget> </item> </layout> </item> </layout> </widget> </item> <item row="2" column="0" colspan="5" > <widget class="QGroupBox" name="groupBox2" > <property name="title" > <string>Electron Correlation Method</string> </property> <layout class="QGridLayout" > <property name="margin" > <number>9</number> </property> <property name="spacing" > <number>6</number> </property> <item row="1" column="0" > <layout class="QHBoxLayout" > <property name="margin" > <number>0</number> </property> <property name="spacing" > <number>6</number> </property> <item> <layout class="QVBoxLayout" > <property name="margin" > <number>0</number> </property> <property name="spacing" > <number>6</number> </property> <item> <widget class="QCheckBox" name="checkBox10_3_2" > <property name="enabled" > <bool>false</bool> </property> <property name="toolTip" > <string>Read $HESS group from previous output file</string> </property> <property name="text" > <string>Read $HESS Group</string> </property> </widget> </item> <item> <widget class="QCheckBox" name="checkBox10_2_2_2" > <property name="enabled" > <bool>false</bool> </property> <property name="toolTip" > <string comment="Only if Hf basis same as CI basis" >Read $VEC group from previous output file</string> </property> <property name="text" > <string>Read $VEC Group</string> </property> </widget> </item> <item> <widget class="QCheckBox" name="checkBox35" > <property name="enabled" > <bool>false</bool> </property> <property name="text" > <string>Frequencies</string> </property> </widget> </item> </layout> </item> <item> <widget class="QGroupBox" name="ecm_grpbox" > <property name="title" > <string/> </property> <layout class="QVBoxLayout" > <property name="margin" > <number>11</number> </property> <property name="spacing" > <number>6</number> </property> <item> <widget class="QRadioButton" name="none_radiobtn" > <property name="toolTip" > <string>Neglect electron correlation</string> </property> <property name="text" > <string>None</string> </property> <property name="checked" > <bool>true</bool> </property> </widget> </item> <item> <widget class="QRadioButton" name="dft_radiobtn" > <property name="toolTip" > <string>Perform a density functional theory calculation</string> </property> <property name="text" > <string>DFT</string> </property> </widget> </item> <item> <widget class="QRadioButton" name="mp2_radiobtn" > <property name="toolTip" > <string>Perform a Second-Order Moeller Plesset calculation</string> </property> <property name="text" > <string>MP2</string> </property> </widget> </item> </layout> </widget> </item> <item> <layout class="QVBoxLayout" > <property name="margin" > <number>0</number> </property> <property name="spacing" > <number>6</number> </property> <item> <layout class="QHBoxLayout" > <property name="margin" > <number>0</number> </property> <property name="spacing" > <number>6</number> </property> <item> <layout class="QVBoxLayout" > <property name="margin" > <number>0</number> </property> <property name="spacing" > <number>6</number> </property> <item> <widget class="QLabel" name="dfttyp_label" > <property name="enabled" > <bool>false</bool> </property> <property name="text" > <string>Functional:</string> </property> <property name="alignment" > <set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set> </property> </widget> </item> <item> <widget class="QLabel" name="gridsize_label" > <property name="enabled" > <bool>false</bool> </property> <property name="text" > <string>Grid Size:</string> </property> <property name="alignment" > <set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set> </property> </widget> </item> </layout> </item> <item> <layout class="QVBoxLayout" > <property name="margin" > <number>0</number> </property> <property name="spacing" > <number>6</number> </property> <item> <widget class="QComboBox" name="dfttyp_combox" > <property name="enabled" > <bool>false</bool> </property> <property name="toolTip" > <string>Density functional</string> </property> <item> <property name="text" > <string>SLATER (E)</string> </property> </item> <item> <property name="text" > <string>BECKE (E)</string> </property> </item> <item> <property name="text" > <string>GILL (E)</string> </property> </item> <item> <property name="text" > <string>PBE (E)</string> </property> </item> <item> <property name="text" > <string>VWN (C)</string> </property> </item> <item> <property name="text" > <string>LYP (C)</string> </property> </item> <item> <property name="text" > <string>OP (C)</string> </property> </item> <item> <property name="text" > <string>SVWN/LDA (E+C)</string> </property> </item> <item> <property name="text" > <string>SLYP (E+C)</string> </property> </item> <item> <property name="text" > <string>SOP (E+C)</string> </property> </item> <item> <property name="text" > <string>BVWN (E+C)</string> </property> </item> <item> <property name="text" > <string>BLYP (E+C)</string> </property> </item> <item> <property name="text" > <string>BOP (E+C)</string> </property> </item> <item> <property name="text" > <string>GVWN (E+C)</string> </property> </item> <item> <property name="text" > <string>GLYP (E+C)</string> </property> </item> <item> <property name="text" > <string>GOP (E+C)</string> </property> </item> <item> <property name="text" > <string>PBEVWN (E+C)</string> </property> </item> <item> <property name="text" > <string>PBELYP (E+C)</string> </property> </item> <item> <property name="text" > <string>PBEOP (E+C)</string> </property> </item> <item> <property name="text" > <string>BHHLYP (H)</string> </property> </item> <item> <property name="text" > <string>B3LYP (H)</string> </property> </item> </widget> </item> <item> <widget class="QComboBox" name="gridsize_combox" > <property name="enabled" > <bool>false</bool> </property> <property name="toolTip" > <string>Grid spacing for the DFT calculation</string> </property> <property name="currentIndex" > <number>1</number> </property> <item> <property name="text" > <string>Coarse</string> </property> </item> <item> <property name="text" > <string>Default</string> </property> </item> <item> <property name="text" > <string>Fine</string> </property> </item> <item> <property name="text" > <string>Army Grade</string> </property> </item> </widget> </item> </layout> </item> </layout> </item> <item> <widget class="QCheckBox" name="core_electrons_checkbox" > <property name="enabled" > <bool>false</bool> </property> <property name="toolTip" > <string>Include both the valence and core electrons in the MP2 calculation</string> </property> <property name="text" > <string>Core electrons?</string> </property> </widget> </item> </layout> </item> </layout> </item> <item row="0" column="0" > <layout class="QHBoxLayout" > <property name="margin" > <number>0</number> </property> <property name="spacing" > <number>6</number> </property> <item> <widget class="QLabel" name="textLabel6" > <property name="text" > <string>Basis Set :</string> </property> <property name="alignment" > <set>Qt::AlignRight|Qt::AlignTrailing|Qt::AlignVCenter</set> </property> </widget> </item> <item> <widget class="QComboBox" name="gbasis_combox" > <property name="toolTip" > <string>Gaussian-type basis sets and semi-empirical parameters</string> </property> <property name="currentIndex" > <number>0</number> </property> <item> <property name="text" > <string>AM1</string> </property> </item> <item> <property name="text" > <string>PM3</string> </property> </item> <item> <property name="text" > <string>STO-3G</string> </property> </item> <item> <property name="text" > <string>STO-6G</string> </property> </item> <item> <property name="text" > <string>3-21G</string> </property> </item> <item> <property name="text" > <string>3-21G*</string> </property> </item> <item> <property name="text" > <string>6-31G</string> </property> </item> <item> <property name="text" > <string>6-31G(d)</string> </property> </item> <item> <property name="text" > <string>6-31G(d,p)</string> </property> </item> <item> <property name="text" > <string>6-31+G(d)</string> </property> </item> <item> <property name="text" > <string>6-31+G(d,p)</string> </property> </item> <item> <property name="text" > <string>6-31++G(d)</string> </property> </item> <item> <property name="text" > <string>6-31++G(d,p)</string> </property> </item> <item> <property name="text" > <string>6-311G</string> </property> </item> <item> <property name="text" > <string>6-311G(d)</string> </property> </item> <item> <property name="text" > <string>6-311G(d,p)</string> </property> </item> <item> <property name="text" > <string>6-311+G(d,p)</string> </property> </item> <item> <property name="text" > <string>6-311++G(d,p)</string> </property> </item> </widget> </item> <item> <spacer> <property name="orientation" > <enum>Qt::Horizontal</enum> </property> <property name="sizeType" > <enum>QSizePolicy::Expanding</enum> </property> <property name="sizeHint" > <size> <width>20</width> <height>20</height> </size> </property> </spacer> </item> </layout> </item> </layout> </widget> </item> </layout> </widget> <layoutdefault spacing="6" margin="11" /> <resources/> <connections> <connection> <sender>cancel_btn</sender> <signal>clicked()</signal> <receiver>GamessPropDialog</receiver> <slot>reject()</slot> <hints> <hint type="sourcelabel" > <x>20</x> <y>20</y> </hint> <hint type="destinationlabel" > <x>20</x> <y>20</y> </hint> </hints> </connection> <connection> <sender>save_btn</sender> <signal>clicked()</signal> <receiver>GamessPropDialog</receiver> <slot>accept()</slot> <hints> <hint type="sourcelabel" > <x>20</x> <y>20</y> </hint> <hint type="destinationlabel" > <x>20</x> <y>20</y> </hint> </hints> </connection> </connections> </ui>