6.9. QM ‣ NWChem 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 Tools ‣ Preferences ‣ program path.

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 file water.out	Calculation log file.
movecs file water.movecs	It is a file that summarizes detailed information of calculation.
bat file water.bat	It is a batch file for running NWChem.
Working folder water.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 View ‣ Labels/Charges ‣ Show Mulliken Charge 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.