6.9. menu
It is a menu related to NWChem.
6.9.1. How to set up NWChem
To install NWChem, install CygwinWM after the 2023/04/05 version, which contains
nwchem.exein/opt_win/NWChem*/bin/of CygwinWM.To run MPI parallel calculations, install MPICH according to the NWChem for Windows Installation Manual.
The configuration for using NWChem from Winmostar is done at Tools ‣ Preferences menu. If you have newly installed Winmostar V11.5.0 or later and are using CygwinWM 2023/04/05 version or later, no configuration is required.
First, under , select
nwchem.exefor the NWChwm you want to use. Next, under , select MPICH or Select and selectmpiexec.exefor the MPI you are using. If you want to use NWChem stored in CygwinWM, select MPICH. Finally, in , enter the argument for mpiexec.exe, which does not need to be changed if you use NWChem in CygwinWM.How to install NWChem on a remote machine is described in Installing Winmostar and solvers.
6.9.2. Workflow Setting
Sets up and executes the Gaussian computation flow in project mode. Local jobs in project mode use the binary specified in NWChem of .
- Preset
Load and save a preset of settings..
- # of Jobs
Specify the number of jobs.
- Enable parameter/structure scan
This feature requires the purchase of an add-on. It is possible to run multiple calculations in which only certain parameters differ (parameter scan) or to run calculations with the same parameters for multiple structures (structure scan).
Click Config to open the configuration window for the scan calculation. For parameter scans, select %WM_SCAN1% for the Target Variable and enter the parameters you wish to set for %WM_SCAN1% in each line of the Values. Then, enter %WM_SCAN1% in the parameters you want to set in the Workflow Settings window or Keyword Settings window. For structure scan, select %WM_STRUCT% for Target Variable when the animation appears in the molecule display area (e.g., by opening an SDF file).
After the scan calculation is finished, use to tabulate the calculation results.
- Import
Loads the settings output by Export. Click the arrow to the right of the button to recall settings previously used in the same project or on Winmostar.
- Export
Output configuration file.
- OK
Runs a calculation or generates a file with your settings. See For project mode for details.
- Details
Set up detailed calculation conditions. The Configure will be launched.
- Task
Specifies the type of calculation.
- Method
Specify the calculation method (Hamiltonian).
- Basis set
Specifies the basis function.
- Charge
Specify the charge.
- Multiplicity
Specify the DFT spin multiplicity.
- Solvent
Specify the solvent type.
6.9.3. Configure
Set calculation conditions of NWChem. To set up the calculations immediately after setting Run button, once to return to the main window please press OK button.
Behavior when clicking Run is see Run.
Return to the default state with Reset button to.
- Easy Setup
Show the simple setting window.
- Use MPI
When checked, MPI is used. Enter the parallel number next to the checkbox.
- Basic Tab
- Start-up mode
Use “start” to start a new calculation, or “restart” to continue from a calculation that has already been performed.
- Title
Specify the title.
- Memory
Specify the memory usage.
- Basis
Specify the basis function system. Choose cartesian/spherical. Specify exception for some atoms with Exception.
- Task
Specify the calculation method (theory) and calculation purpose (operation).
- Charge
Specify the charge.
- DFT
- Multiplicity
Specify the DFT spin multiplicity.
- XC
Specifies the exchange-correlation functional of the DFT..
- cam
Specifies a long-distance correction.
- Disp
Specify empirical dispersion force correction.
- SCF
- Multiplicity
Specify the SCF multiplicity.
- Wave Function
Specify the calculation theory of SCF.
- Property
- Mulliken
Mulliken Select whether to output electric charge.
- Shielding
Select whether to perform NMR calculation.
- Dipole
Select whether to output dipole moment.
- Advanced tab
- Set tolguess
Specify the precision of initial guess.
- ECP
Specify the potential of ECP.
- Driver (Optimize)
- MaxIter
Specify the maximum number of iterations for optimization.
- Convergence
Specify the precision of structural optimization.
- Others
Describe other input elements.
- Geometry
- noautoz
Set not to convert internal coordinates.
- noautosym
Set to not use symmetry.
- Symmetry
Specify the symmetry.
- Others
Describe other input elements.
- SCF/DFT
- MaxIter
Specify the maximum number of cycles for SCF/DFT energy calculation.
- Direct
Specify Direct calculation (2-electron integrals are calculated each time).
- Others
Describe other input elements.
- Solvent tab
- COSMO
- Solvent
Specify the solvent type.
- Dielec
Specifies the dielectric constant of the solvent.
- Ificos
Specifies how the solvent area is divided.
- do_cosmo_smd
Configures the use of the SMD method.
- do_gasphase
Sets whether the gas phase is calculated before the solvent calculation.
- Others
Describe other input elements.
- TDDFT tab
- NOSINGLET
Sets whether or not to calculate the excited singlet.
- NOTRIPLET
Sets whether or not to calculate the excited triplet.
- CIVECS
Specifies saving of CI vectors to a file.
- Nroots
Specifies the number of excited states to be calculated.
- Target
Specifies the solution number of the target’s excited state.
- TargetSym
Specifies the symmetry of the target’s excited state.
- Grad Root
Specifies the solution number of the target excited state for the TDDFT derivative calculation.
- Others
Describe other input elements.
- NEB/String tab
It becomes effective when neb or string is specified as Operation of Task.
- NBeads
Specify the number of beads.
- KBeads
Specify the spring constant of NEB.
- MaxIter
Specify the maximum number of iterations for optimization.
- StepSize
Specify the optimization step size.
- NHist
Specify the number of histories to use in the quasi-Newton method.
- Freeze1
Set whether to fix the first bead with ZTS.
- FreezeN
Set whether to fix the last bead with ZTS.
- Convergence
Choose the convergence condition from loose/default/tight.
- XYZ_Path
Specifies the initial path file. Used for restarting calculations, etc.
- Print_Shift
Output paths for each step you specify.
- EndGeom
Specify the coordinates of the last bead. You can specify a file by loading it with the Load button. Load format that can be read with Winmostar in XYZ format. You can also edit with the Edit button.
- Others tab
- Other Settings
Describe other input elements.
- Coordinate format
Specifies the format of the atomic coordinates (Cartesian or Z-matrix).
- Reset
Reset settings.
- Import
Loading configuration file.
- Export
Output configuration file.
6.9.4. Import Keywords
Only the keyword (calculation condition) is read from the existing NWChem input file.
6.9.5. Run
If NWChem's input file is open in the main window, use NWChem to execute the file. If it is not open, save the input file of NWChem and run NWChem.
The program path of NWChem can be changed with .
Following file will be generated with execution. For example, the file/folder name when the input file is: file: water.nw is shown together.
type
Description
water.outCalculation log file.
water.movecsIt is a file that summarizes detailed information of calculation.
water.batIt is a batch file for running NWChem.
water.nw_temp\The job is run through Winmostar Job Manager.
6.9.6. Open Log File (out)
Open the out file in a text editor.
6.9.7. Animation
6.9.7.1. Optimization
Create and display animation such as structure optimization from the out file information.
For the animation display operation method, see Animation operation area.
6.9.7.2. NEB/String
Create and display NEB, String calculation animation from xyz file information.
For the animation display operation method, see Animation operation area.
6.9.8. Analyses
6.9.8.1. Molecular Orbitals, Charge
Retrieve and display molecular orbital and charge information from out file information
Information on the charge read can be displayed in Viewport by selecting and so on.
See Energy Level Diagram window , Surface Setup / Cubgen window for subwindow operation.
6.9.8.2. UV-Vis Spectra
Displays UV-Vis spectra from information in out files.
Refer to IR Spectrum Window for how to operate the subwindow.
6.9.8.3. NMR Spectra
Display NMR spectra from information in out file.
See NMR Window for subwindow operation.
6.9.8.4. IR/Raman
Display vibration spectra (IR or Raman spectra) from the information in the out file.
Refer to IR Spectrum Window for how to operate the subwindow.