6.6. Semi-Empirical 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. 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 * γab
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.

6.6.2. Import Keywords

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

6.6.3. 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 Directory
water.cnd_temp\
Working directory.

6.6.4. Open Log File (lst)

Open the lst file with a text editor.

6.6.5. Analyses

6.6.5.1. UV-Vis

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

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