6.6. QM ‣ CNDO/S menu

It is a menu related to the CNDO/S program.

The CNDO/S program is bundled with Winmostar. The CNDO/S program is a slight modification of the P083 program registered in the former Japan Chemistry Program Exchange Organization (JCPE, the present Japan Computer Chemistry Society) to correspond to Winmostar. The manual of P083 is here <https://winmostar.com/jp/manual_third_party/cndos_man.pdf>. The CNDO/S program (: file: cndosw.exe) has been compiled with gfortran.

6.6.1. Workflow Setting

Set up and run the CNDO/S calculation flow in project mode.

Preset

Recalls and saves a preset of settings.

# of Jobs

Specifies the number of jobs.

Enable parameter/structure scan

This feature requires the purchase of an add-on. It allows you to run multiple calculations where 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 row 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 File ‣ Project ‣ Scan Results to tabulate the calculation results.

Import

Import the settings output by Export. Click the arrow at the right of the button to recall settings used in the past on the same project or Winmostar.

Export

Output settings to 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

Specify calculation details. (UV-Vis only)

Method

Specify calculation method.

Charge

Specify the charge.

Multiplicity

Specifies spin multiplicity.

6.6.2. Configure

Set calculation conditions of CNDO/S. 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.

Method

Specify the calculation method. (CNDO or INDO)

Multiplicity

Specify multiplicity.

Basis set

Specify the basis function. (SP or SPD)

BONDS

Specifies to output the bond order

NOINTER

If checked, interatomic distance will not be output.

SHORT

It outputs a simplified log.

OUTMO

It outputs a file for MOLMOL 2.

Repulsion integral
Specify the expression of repulsion integral.

  • Parisian

  • Ohno

  • Nishimoto - Iga

  • Theoretical

Nuclear repulsion energy
Specify the expression of inter-nuclear repulsion energy.

  • Za * Zb / 1

  • Za * Zb * Gamma ab

PKAPPA

p Specify the value of kappa for electrons.

DKAPPA

d Specify the value of kappa for electrons.

Charge

Specify the charge.

# of CI

Specify the number of states to include in the CI calculation of the excited state. (Max 500)

# of excited states

Specify the number of excitation states to output the bond order.

6.6.3. Import Keywords

Only keywords (calculation conditions) are read from the existing CNDO/S input file.

6.6.4. Run

If the input file of CNDO/S is open in the main window, execute CNDO/S with that file. If it is not open, save the CNDO/S input file and execute CNDO/S.

Following file will be generated with execution. For example, the file/folder name when the input file is: file: water.cnd is also shown.

type

Description
lst file
water.lst

Calculation log file.
Working Folder
water.cnd_temp\
Working folder.

6.6.5. Open Log File (lst)

Open the lst file with a text editor.

6.6.6. Analyses

6.6.6.1. UV-Vis

Select lst file and display UV-Vis spectrum and molecular orbital.

Refer to UV-Vis Spectrum window, Energy Level Diagram window, Surface Setup / Cubgen window for how to operate the subwindow.