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
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.
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
Specify the file of the initial path. It is used for restarting calculations. Print_Shift Prints the path for each specified step.
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.

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.

When saving the input file, output format of coordinates changes according to the selection of Coordinate Format choice (Z-Matrix or XYZ) and Z-Matrix/XYZ tab of Coordinate Viewer.

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 Directory
water.nw_temp\
Working directory.

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 window.

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 window.

6.9.6. Analyses

6.9.6.1. MO, UV-Vis, Charge & NMR

Obtain information on molecular orbital, UV-Vis, charge, NMR from theout file information and display it.

Information on the charge read can be displayed in Viewport by selecting View ‣ Labels/Charges ‣ Show Mulliken Charge and so on.

Refer to Energy Level Diagram window, MO Plot window, UV-Vis Spectrum window, NMR Window for how to operate the subwindow.

6.9.6.2. IR/Raman

out Select the file and display the vibration spectrum (IR or Raman spectrum).

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.