6.9. menu
It is a menu related to NWChem.
In order to use NWChem, you need to install NWChem separately. The method of installing NWChem is described in Installing Winmostar and solvers.
6.9.1. 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.
- 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.
- Exchange
Specify the exchange function of DFT.
- Correlation
Specify the DFT correlation function.
- 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.
- 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.
- Advanced tab
- Memory
Specify the memory usage.
- Set tolguess
Specify the precision of initial guess.
- ECP
Specify the potential of ECP.
- Geometry
- noautoz
Set not to convert internal coordinates.
- 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.
6.9.2. Import Keywords
Only the keyword (calculation condition) is read from the existing NWChem input file.
6.9.3. 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
out filewater.out
Calculation log file.
movecs filewater.movecs
It is a file that summarizes detailed information of calculation.
bat filewater.bat
It is a batch file for running NWChem.
Working folderwater.nw_temp\
Working folder.The job is run through Winmostar Job Manager.
6.9.4. Open Log File (out)
Open the out file in a text editor.
6.9.5. Animation
6.9.5.1. Optimization
Create and display animation such as structure optimization from the out file information.
For the animation display operation method, see Animation display area.
6.9.5.2. NEB/String
Create and display NEB, String calculation animation from xyz file information.
For the animation display operation method, see Animation display area.
6.9.6. Analyses
6.9.6.1. 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.
6.9.6.2. UV-Vis Spectra
Displays UV-Vis spectra from information in out files.
Refer to IR Spectrum Window for how to operate the subwindow.
6.9.6.3. NMR Spectra
Display NMR spectra from information in out file.
See NMR Window for subwindow operation.
6.9.6.4. IR/Raman
Display vibration spectra (IR or Raman spectra) from the information in the out file.
After loading the IR spectrum from the out file of RUNTYP = HESSIAN, if you subsequently read the out Raman spectrum of RUNTYP = RAMAN in this menu, both spectra are displayed simultaneously in the subwindow can.
Refer to IR Spectrum Window for how to operate the subwindow.