6.6. ¶
menuIt 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 filewater.lst
Calculation log file. Working Directorywater.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.