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Copy pathDFT-Turbomole.xml
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DFT-Turbomole.xml
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<WaNoTemplate>
<WaNoMeta>
<Author>
<Name> Tobias Schlöder </Name>
<Email> [email protected]</Email>
i </Author>
<Author>
<Name> Celso R. C. Rego </Name>
<Email> [email protected]</Email>
</Author>
<Description>
This is a WaNo for running DFT and TDDFT calculations with the Turbomole code requiring only a structure file as the minimal input.
</Description>
<Keyword>DFT</Keyword>
<Keyword>TDDFT</Keyword>
<Keyword>Turbomole</Keyword>
</WaNoMeta>
<WaNoRoot name="DFT Turbomole">
<WaNoBool name="Follow-up calculation">False</WaNoBool>
<WaNoString visibility_condition="%s == False" visibility_var_path="Follow-up calculation" name="Title">Title</WaNoString>
<WaNoFile visibility_condition="%s == True" visibility_var_path="Follow-up calculation" logical_filename="old_calc.tar.xz" name="Results from old calculation">results.tar.xz</WaNoFile>
<WaNoDictBox name='Molecular structure'>
<WaNoBool name ='Use old structure' visibility_condition='%s == True' visibility_var_path='Follow-up calculation'>False</WaNoBool>
<WaNoDropDown name = 'Structure file type' visibility_condition='%s == False' visibility_var_path='Molecular structure.Use old structure'>
<Entry id = '0' chosen='True'>xyz</Entry>
<Entry id = '1'>Turbomole coord</Entry>
<Entry id = '2'>Gaussian input</Entry>
</WaNoDropDown>
<WaNoFile name='Structure file' logical_filename='initial_structure' visibility_condition='%s == False' visibility_var_path='Molecular structure.Use old structure'>structure file</WaNoFile>
<WaNoBool name="Internal coordinates" visibility_condition='%s == False' visibility_var_path='Molecular structure.Use old structure'>False</WaNoBool>
</WaNoDictBox>
<WaNoDictBox name="Basis set">
<WaNoBool visibility_condition="%s == True" visibility_var_path="Follow-up calculation" name='Use basis set from previous calculation'>False</WaNoBool>
<WaNoDropDown name="Basis set type" visibility_condition='%s == False' visibility_var_path='Basis set.Use basis set from previous calculation'>
<Entry id="0">def-SV(P)</Entry>
<Entry id="1" chosen="True">def2-SVP</Entry>
<Entry id="2">def2-TZVP</Entry>
<Entry id="3">def2-TZVPP</Entry>
<Entry id="4">def2-QZVP</Entry>
<Entry id="5">def2-QZVPP</Entry>
<Entry id="6">6-31G</Entry>
<Entry id="7">6-31G*</Entry>
<Entry id="8">6-311G</Entry>
<Entry id="9">6-311G*</Entry>
<Entry id="10">cc-pVDZ</Entry>
<Entry id="11">aug-cc-pVDZ</Entry>
<Entry id="12">cc-pVTZ</Entry>
<Entry id="13">aug-cc-pVTZ</Entry>
<Entry id="14">cc-pVQZ</Entry>
<Entry id="15">aug-cc-pVQZ</Entry>
</WaNoDropDown>
</WaNoDictBox>
<WaNoDictBox name="Initial guess">
<WaNoBool visibility_condition="%s == True" visibility_var_path="Follow-up calculation" name="Use old orbitals" description = "Charge and multiplicity will be taken from old calculation">False</WaNoBool>
<WaNoInviBox name='G1' visibility_condition="%s == False" visibility_var_path="Initial guess.Use old orbitals">
<WaNoBool name = 'Use charge and multiplicity from input file' visibility_condition = '"%s" == "Gaussian input"' visibility_var_path='Molecular structure.Structure file type'>False</WaNoBool>
<WaNoInt name="Charge" visibility_condition = '%s == False' visibility_var_path = 'Initial guess.G1.Use charge and multiplicity from input file' description = "Extended Hueckel Guess">0</WaNoInt>
<WaNoInt name="Multiplicity" visibility_condition = '%s == False' visibility_var_path = 'Initial guess.G1.Use charge and multiplicity from input file' description = "Must be possible with the given charge">1</WaNoInt>
</WaNoInviBox>
</WaNoDictBox>
<WaNoDictBox name="DFT options">
<WaNoBool visibility_condition="%s == True" visibility_var_path="Follow-up calculation" name='Use parameters from previous calculation'>False</WaNoBool>
<WaNoInviBox name='G1' visibility_condition='%s == False' visibility_var_path='DFT options.Use parameters from previous calculation'>
<WaNoBool name='Advanced options'>False</WaNoBool>
<WaNoDropDown name="Functional">
<Entry id="0">None</Entry>
<Entry id="1">b-p</Entry>
<Entry id="2">pbe</Entry>
<Entry id="3" chosen="True">b3-lyp</Entry>
<Entry id="4">pbe0</Entry>
<Entry id="5">m06</Entry>
<Entry id="6">m06-2x</Entry>
<Entry id="7">tpss</Entry>
<Entry id="8">tpssh</Entry>
</WaNoDropDown>
<WaNoDropDown name="vdW correction">
<Entry id="0" chosen="True">None</Entry>
<Entry id="1">D2</Entry>
<Entry id="2">D3</Entry>
<Entry id="3">D3-BJ</Entry>
<Entry id="4">D4</Entry>
</WaNoDropDown>
<WaNoBool name="COSMO calculation">False</WaNoBool>
<WaNoFloat name="Rel permittivity" visibility_condition="%s == True" visibility_var_path="DFT options.G1.COSMO calculation">1.0</WaNoFloat>
<WaNoInviBox name='Adv options' visibility_condition='%s == True' visibility_var_path='DFT options.G1.Advanced options'>
<WaNoInt name='Max SCF iterations'>300</WaNoInt>
<WaNoBool name="Use RI">True</WaNoBool>
<WaNoInt visibility_condition="%s == True" visibility_var_path="DFT options.G1.Adv options.Use RI" name="Memory for RI" description="value in MB">2000</WaNoInt>
<WaNoDropDown name="Integration grid">
<Entry id="0" chosen="True">m3</Entry>
<Entry id="1">m4</Entry>
<Entry id="2">m5</Entry>
</WaNoDropDown>
</WaNoInviBox>
</WaNoInviBox>
</WaNoDictBox>
<WaNoDictBox name="Type of calculation">
<WaNoBool name="Structure optimisation">False</WaNoBool>
<WaNoBool visibility_condition='%s == False' visibility_var_path='Type of calculation.Structure optimisation' name="Calculate energy gradient">False</WaNoBool>
<WaNoInt visibility_condition='%s == True' visibility_var_path='Type of calculation.Structure optimisation' name="Max optimization cycles">500</WaNoInt>
<WaNoBool name="Excited state calculation">False</WaNoBool>
<WaNoDictBox visibility_condition="%s == True" visibility_var_path="Type of calculation.Excited state calculation" name="TDDFT options">
<WaNoDropDown description="Only relevant for for closed-shell ground states" visibility_condition="%i == 1" visibility_var_path="Initial guess.G1.Multiplicity" name="Type of excited states">
<Entry id="0" chosen="True">Singlet</Entry>
<Entry id="1">Triplet</Entry>
</WaNoDropDown>
<WaNoInt name="Number of excited states">5</WaNoInt>
<WaNoInt visibility_condition="%s == True" visibility_var_path="Type of calculation.Structure optimisation" name="Optimised state">1</WaNoInt>
</WaNoDictBox>
<WaNoBool name="Frequency calculation" visibility_condition="%s == False" visibility_var_path='Type of calculation.Excited state calculation' description = "Vibrational Analysis only for ground states (using aoforce)">False</WaNoBool>
</WaNoDictBox>
</WaNoRoot>
<WaNoExecCommand>
export NANOVER=V4
source $NANOMATCH/$NANOVER/configs/turbomole.config
python run_tm.py
</WaNoExecCommand>
<WaNoInputFiles>
<WaNoInputFile logical_filename="run_tm.py">run_tm.py</WaNoInputFile>
<WaNoInputFile logical_filename="turbomole_functions.py">turbomole_functions.py</WaNoInputFile>
</WaNoInputFiles>
<WaNoOutputFiles>
<WaNoOutputFile>results.tar.xz</WaNoOutputFile>
<WaNoOutputFile>turbomole_results.yml</WaNoOutputFile>
<WaNoOutputFile>final_structure.xyz</WaNoOutputFile>
</WaNoOutputFiles>
</WaNoTemplate>