|Version||New LUMPAC Release|
|20 March 2020|
|LUMPAC can now read results obtained from the ORCA TDDFT calculations (Module 3.3 and Module 3.4). |
A new version of the model to calculate the energy transfer rates (Module 3.3) advanced by the group led by prof. Malta (https://doi.org/10.1016/bs.hpcre.2019.08.001) is available.
The user can choose an arbitrary singlet state to calculate the ligand-metal energy transfer rates (Module 3.3). The singlet state with the higher oscillator strength is the default.
|15 April 2019 |
|SPARKLE keyword is removed from the MOPAC keywords field (Module 1) if the RM1 model is chosen.|
We fixed a bug of the Molecule Viewer that avoided it to be docked if it was undocked (Module 1 and Module 3.2).
From an emission spectrum it is possible to obtain the corresponding CIE 1931 diagram (Module 3.1).
A better scheme for selecting the area under the transition was implemented (Module 3.1).
Files Converter Module (Module 4) can now convert a GAUSSIAN input file from a MOPAC output file.
|09 March 2019 |
|We fixed a bug to allow LUMPAC to read correctly the molecular orbitals from the output file of ORCA 4.1.0.|
|23 October 2017|
|LUMPAC now allows to calculate the energy transfer rates (Module 3.3) from the singlet and triplet excited states provided by the ORCA output file or by the GAUSSIAN output file. For this last one, it is needed to use the keyword pop=full to print all information on the molecular orbitals, which is useful for the RL calculation. From the GAUSSIAN output file is possible to obtain the absorption spectrum (Module 3.4) as well.|
The 5L6 and 5G6 levels were included as additional channels in the energy transfer processes involved in the systems containing the Eu3+ ion.
|14 April 2016|
|The chemical partition of Arad(ED) (http://www.nature.com/articles/srep21204) is available in LUMPAC. With this chemical partition is possible to better interpret the effects of the ligands on the electric dipole radiative decay rate Arad (ED).|
Better integration of LUMPAC to MOPAC2016.
|23 November 2015|
|Two different approaches are now available in LUMPAC for the adjustment procedure needed for the calculation of the theoretical intensity parameters. The default one has been recently published (http://www.nature.com/articles/srep13695) and is called QDC and provides unique values for charge factors and polarizabilities that in turn provide a unique set of intensity parameters for a given geometry. The previous adjustment scheme is still available.|
|12 March 2014|
|The user can now change the wavelength range under each of the main peaks of the emission spectrum without necessarily using the UpDownArrows.|
The output file of the newest version of MOPAC is a bit different from that created by the oldest versions. Because of that, some changes had to be made in LUMPAC.