LUMPAC

Lanthanide Luminescence Software Package - 稀土发光软件

 

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Problems, Causes, and Solutions

 

Accordingly, the figure below shows the most frequent problems which may arise as a result of usage of the software, as well as their causes and solutions, as pertaining to each of the LUMPAC modules.

 

 

 

Geometry Optimization Module

Problems

Causes

Solutions

 

By clicking the “Open” button, the option to open the desired file does not appear.

 

LUMPAC accepts both .mop and .mol2 files as input files for performing the geometry optimization calculation. When the option Open OUT File” is selected, one is allowed to only view the optimized geometry.

 

 

Before clicking on the “Open” button, check if the desired file has been selected.

The option to edit the MOPAC keywords is not enabled when the .mop file is selected as the input file.

One is only allowed to edit the MOPAC keywords when the .mol2 file is selected as the input file. That is because  .mop files already contain pre-defined keywords.

 

To edit the keywords of a .mop file, it is necessary to use a text editor, such as NOTEPAD, WORDPAD, TEXTPAD, among others.

The Sparkle models, except Sparkle/AM1 and Sparkle/PM3, are not available in the LUMPAC keywords editor.

The MOPAC public domain version distributed with LUMPAC only contains the Sparkle/AM1 and Sparkle/PM3 models.

If you want to use other Sparkle models, MOPAC2012 has to be integrated into LUMPAC.

Only then, the LUMPAC keywords editor will show all Sparkle models.

 

*It is strongly recommended that the latest version of MOPAC2012 is used.

 

It is not possible to visualize the optimized molecular structure during the geometry optimization.

 

The optimized geometry can only be visualized when the geometry optimization calculation is successfully finished.

Select the option to visualize the geometry optimization calculation when the calculation is successfully finished.

The geometry optimization calculation was finished, and it is not possible to visualize the optimized molecular structure.

 

·   The optimized structure can be visualized on the LUMPAC molecule viewer if the calculation is successfully finished. Convergence problems can stop the MOPAC execution.

 

 

·   The chosen Sparkle model encountered problems, and the calculation was ended prematurely.

·     Convergence problems are more typical in the MOPAC public domain version. Because of this, it is strongly recommended obtaining the latest MOPAC version, according to the procedure described in section 2.1.

 

·     Choose another Sparkle model.

 

 

 

Observation: the MOPAC manual (http://openmopac.net) contains all reasons that may cause convergence problems.

 

The calculation was terminated prematurely.

 

·      Mistakes in the definition of MOPAC keywords may prematurely end the calculation.

 

 

 

 

·      Probably the MOPAC program was not properly installed.

 

· Check MOPAC keywords for mistakes in the MOPAC output file using the LUMPAC file viewer. When the keywords are corrected, run the calculation again.

 

·  Read the instructions displayed on the LUMPAC dialog to fix the problem.

 

 

Observation: the MOPAC manual (http://openmopac.net) contains all reasons that may cause a convergence problem.

 

 

 

Excited States Calculation Module

Problems

Causes

Solutions

 

By clicking the “Open” button the option to open the desired file is not enabled.

 

LUMPAC accepts both MOPAC output and .orcinp files as input files for performing the excited states calculation.

 

 

Before clicking on the “Open” button, be sure that the desired file is defined.

The excited states calculation is not initialized.

 

The ORCA program does not have a public domain version like MOPAC that we can distribute with LUMPAC.

It is necessary to download ORCA program, according to the procedure described in section 2.2. After that, it has to be integrated into LUMPAC to perform excited states calculations.

 

Even after specifying the ORCA path, the calculation is not initialized.

If the geometry optimization calculation is not finished successfully, the optimized geometry cannot be read from the .out file. Thus, the excited states calculation cannot be carried out. When this happens, LUMPAC notifies that it is not possible to read the last coordinates from the .out file, which contains the optimized coordinates.

 

Before performing the excited states calculation, be sure that the geometry optimization was successfully finished.

 

Even specifying the ORCA path, the calculation is finished prematurely.

If the charge of the system is wrong in the process of geometry optimization, the excited states calculation cannot be performed. This can be verified by checking the ORCA output file and detecting a multiplicity problem.

 

The charge of the system must be corrected, and the geometry optimization calculation has to be performed again.

The option to edit the ORCA keywords is not enabled when an .orcinp file is selected as the input file.

It is only allowed to edit the ORCA keywords when the .out file is selected as input file. That is because .orcinp files already contain pre-defined keywords.

 

 

To edit keywords in a .orcinp file, it is necessary to use a text editor, such as NOTEPAD, WORDPAD, TEXTPAD, among others.

 

Spectroscopic Properties Calculation Module

(Experimental Intensity Parameters Calculation)

Problems

Causes

Solutions

 

The text file containing the wavelengths versus emission intensities is not loaded successfully.

 

 

The text file is only read if it is well formatted. The wavelength column must be separated by a comma (“,”) or any blank spaces (“   ”) from the emission intensity column. The text file must contain these two columns without any keywords.

 

 

Edit the text file using a text editor. The wavelength and emission intensity columns must be properly separated.

 

The experimental emission radiative rate and quantum efficiency are not calculated.

 

These quantities are only calculated if it is provided an experimental lifetime different from 0.

 

Provide a valid experimental lifetime, and run the calculation again.

It is not possible to visualize the transition selection on the emission spectrum viewer precisely.

 

Probably, the viewer zoom is reduced. The area associated with such transition is showed in emission spectrum viewer during transition selection.

 

The viewer zoom is changed by using the mouse wheel scroll.

The intensity parameters are very different from the expected values.

 

The intensity parameters are calculated taking as reference the specified areas under 5D0 7F1, 5D0 7F2 and 5D0 7F4 transitions.

 

 

Before performing the intensity parameters, ensure that the areas under the transitions are properly selected. 

 

 

Spectroscopic Properties Calculation Module

(Theoretical Calculation of the Absorption Spectrum)

Problems

Causes

Solutions

 

The absorption spectrum is not generated by ORCA output file.

 

 

 

Probably, the excited states calculation was finished prematurely. The absorption spectrum is only generated if the ORCA calculation was successfully finished. The main problem consists in defining the charge of the system wrongly, resulting in a multiplicity problem.

 

 

Verify the errors in the ORCA output file, correct them, and then perform the excited states calculation again.

It is not possible to visualize the most intense absorption bands of the theoretically calculated absorption spectrum.

The absorption spectrum viewer only displays the absorption intensity in the range of wavelengths defined by the user.

 

Using the LUMPAC interface, change the wavelength range, and click on the button to plot the absorption spectrum again.

 

Spectroscopic Properties Calculation Module

 (Theoretical Calculation of the Intensity Parameters)

Problems

Causes

Solutions

 

The molecular structure is not displayed on the LUMPAC molecule viewer.

 

 

The molecular structures can only be visualized if the geometry optimization calculation was finished successfully. When the molecule is not displayed on the LUMPAC molecule viewer, LUMPAC notifies that it was not possible to obtain the optimized coordinates from the MOPAC output file.

 

 

Verify if the geometry optimization calculation was successfully finished. Check if the calculation converged.

The molecular structure viewer does not display the ligand atom labels.

 

The ligand atom labels are only displayed according to the coordination number defined by the user.

 

Define the coordination number properly using the LUMPAC interface.

The molecular structure viewer does not appear on the LUMPAC interface.

 

The molecular structure viewer is only displayed if the option “Show Molecule Viewer” is selected.

Select the option “Show Molecule Viewer”.

All ligand atoms are not showed in the box “Ligand Atoms” on the LUMPAC interface.

 

The ligand atoms are showed in the box “Ligand Atoms” according to the coordination number defined by the user.

 

Define properly the coordination number using the LUMPAC interface.

Even after defining the coordination number, and placing the ligand atoms to their respective charge factors and polarizabilities groups, the intensity parameters calculation is not performed.

 

 

The intensity parameters calculation depends on the experimental values taken as reference for adjusting the values of charge factors and polarizabilities.

Provide the experimental intensity parameters to be used as reference.

 

Spectroscopic Properties Calculation Module

 (Energy Transfer Rates and Quantum Yield Calculations)

Problems

Causes

Solutions

The energy transfer rates calculation was not performed by LUMPAC.

·      The energy transfer rates are only performed if the excited states calculation using ORCA is successfully finished.

 

·      The file containing the point charge must be in the same directory and must have the same filename as the corresponding .orcout, but with extension .pointcharge.

 

·    The energy transfer and radiative emission rate depend on the theoretical intensity parameters.

 

·     Verify the errors examining the ORCA output file generated.

 

 

 

·     Make sure that the point charges file (with a .pointcharge extension) is in the same directory and with the same filename of the corresponding .orcout file.

 

·     Provide non-zero values for intensity parameters.

The emission quantum yield was not calculated by LUMPAC.

The emission quantum yield is only calculated if a non-zero experimental lifetime is provided. That is because the non-radiative emission rate depends on the lifetime value to be calculated. That is a precondition for the rate equations to be assembled, thus enabling the calculation of the emission quantum yield.

 

 

Provide a non-zero value for the experimental lifetime.

 

Files Converter Module

Problems

Causes

Solutions

It is not possible to convert a .mol2 file.

 

The .mol2 file must contain a lanthanide.

 

Check that the lanthanide ion is present in the .mol2 file.

 

It is not possible to convert an .out file.

 

This type of conversion is only possible if the optimization calculation has converged.

 

Check for the possibility that the optimization calculation has finished prematurely.

 

It is not possible to convert an .orcout file.

 

·      It is only possible to convert an .orcout file if the excited states calculation finished successfully.

 

·      The file containing the point charge must be in the same directory and must have the same filename as the corresponding .orcout, but with extension .pointcharge.

·     Check for errors that might stop an ORCA run;

 

 

 

 

·     Make sure that the point charges file (with a .pointcharge extension) is in the same directory and with the same filename of the corresponding .orcout file.