User 25d107bd42

14-03-2008 16:55:16

Hi, I would like to have some new options in cxcalc and some options to be changed.

1) The options "huckel" and "huckeltable" do exactly the same. So I suggest to extend the option "huckeltable" to produce the eigenvalues and the eigenvectors of the HMO calculation. Sometimes it would be nice to have these tables, so one can calculate f.e. special characteristics of orbitals and other properties not given in the usual output of cxcalc. These values are already in the HMO calculation and the only thing is to put them out.

2) The designator "energy" for calculating the localisation energies is misleading. It should be replaced by "localisationenergy".

3) As I already posted in another topic, the designator "pichargedensity" should be replaced by "electrondensity"

and the designator "totalchargedensity" should be replaced by "chargedensity".

So the old designators can further be used, but the new one will give a better description.

(And the negative sign of the old pichargedensity should be omitted, as I have already posted, "the sum of squared coefficients is positive".)

4) It would be fine to have a new option -version. You know I am evaluating intensively the Marvin programs and I have several versions on my Linux machine. So I have to set the PATH exactly to have the newest version working. Nearly all UNIX programs have the option -v or --version.

Hans-Ulrich

1) The options "huckel" and "huckeltable" do exactly the same. So I suggest to extend the option "huckeltable" to produce the eigenvalues and the eigenvectors of the HMO calculation. Sometimes it would be nice to have these tables, so one can calculate f.e. special characteristics of orbitals and other properties not given in the usual output of cxcalc. These values are already in the HMO calculation and the only thing is to put them out.

2) The designator "energy" for calculating the localisation energies is misleading. It should be replaced by "localisationenergy".

3) As I already posted in another topic, the designator "pichargedensity" should be replaced by "electrondensity"

and the designator "totalchargedensity" should be replaced by "chargedensity".

So the old designators can further be used, but the new one will give a better description.

(And the negative sign of the old pichargedensity should be omitted, as I have already posted, "the sum of squared coefficients is positive".)

4) It would be fine to have a new option -version. You know I am evaluating intensively the Marvin programs and I have several versions on my Linux machine. So I have to set the PATH exactly to have the newest version working. Nearly all UNIX programs have the option -v or --version.

Hans-Ulrich