https://www.quanty.org/ 2026-04-30T15:38:05+00:00 https://www.quanty.org/ https://www.quanty.org/_media/wiki/dokuwiki.svg text/html 2025-11-20T02:30:37+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2020/addressing_xas_and_rixs_features?rev=1763605837&do=diff Addressing XAS and RIXS features asked by Yu-Cheng Shao (2020/02/11 19:52) Hi Quanty developers, I have done some simulations of XAS and RIXS by Crispy. It looks like I can only see the resulting plot but not the features' detail in Crispy. In Quanty, I was wondering how to read out their features' source that might be presented by term symbol or electronic transition type. text/html 2025-11-20T02:30:35+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2020/auger_spectroscopy?rev=1763605835&do=diff Auger Spectroscopy asked by Riccardo Piombo (2020/03/19 16:52) Dear All, Is there any tutorial on how to implement Meitner-Auger process in Quanty? Maybe shown in some past workshop. text/html 2025-11-20T02:30:36+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2020/broad_structure_of_rixs_at_m4.5_of_cerium_with_ligand_field_theory?rev=1763605836&do=diff Broad structure of RIXS at M4.5 of cerium with Ligand field theory asked by BODRY TEGOMO CHIOGO (2020/12/03 12:00) Dear Quanty developers, I was inspired by the tutorial for the calculation of the rixs at the L23 edge of NiO for writing a script for RIXS at the M4,5 edge of cerium with ligand field theory. There are 3 finals states in the spectra: -f^1_{5/2} and spin-orbit splitting final state f^1_{7/2} corresponding to f-f excitations text/html 2025-11-20T02:30:39+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2020/configuration_energies_in_ligand_field_calculations?rev=1763605839&do=diff Configuration energies in ligand field calculations asked by Helene (2020/02/03 17:42) Dear developers, I have two simple questions (hopefully) about ligand field calculations with Quanty. Firstly I don't understand what is the origin of the $U_{dd}$ in the second equation below (this is a comment section from the XAS L2,3 calculation with ligand field).$L^{10} d^n$$L^9 d^{n+1}$$\Delta$$L^8 d^{n+2}$$2*\Delta+U_{dd}$$p^5 d^n$ text/html 2025-11-20T02:30:35+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2020/energy_dependent_lorentzian_broadening_in_rixs?rev=1763605835&do=diff Energy dependent Lorentzian broadening in RIXS? asked by Hebatalla Elnaggar (2020/02/11 10:36) Dear Maurits, Is it possible to calculate RIXS with energy dependent Lorentzian broadening? One can divide the map into regions and calculate them separately but I think this could cause some artefacts. Any suggestions? text/html 2025-11-20T02:30:35+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2020/ground_state_d9_d10l?rev=1763605835&do=diff ground state d9 + d10L asked by Riccardo Piombo (2020/09/16 15:55) Concerning the IONIC LIMIT (hybridization equal to zero) and ZERO coulomb interaction, a Metal-Ligand complex whose metal is a d9 system (like Cu in CuO) has as ground state the |d9> state. As far as I let tpd to be non zero the gs becomes A|d9> + B|d10 L> (L means a hole in the Ligand shell) text/html 2025-11-20T02:30:36+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2020/ground_state_of_cerium_with_ligand_field_theory?rev=1763605836&do=diff Ground state of Cerium with Ligand Field Theory asked by BODRY TEGOMO CHIOGO (2020/12/02 21:19) Hi everyone, Please, it is possible to calculate in quanty the ground state of cerium with Ligand field theory and get the weight of the configurations, f^1_{5/2} , f^1_{7/2}, f^0 and f^2 text/html 2025-11-20T02:30:34+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2020/heidelberg_workshop_2020?rev=1763605834&do=diff Heidelberg workshop 2020 asked by Zack Gainsforth (2020/08/17 23:09) Will there be an online attendance option for the Heidelberg Workshop? text/html 2025-11-20T02:30:38+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2020/i_cannot_install_the_quanty_in_my_laptop?rev=1763605838&do=diff I cannot install the quanty in my laptop asked by Chamini Shammi Pathiraja (2020/12/24 01:56) Hi, I have a hp laptop with 64 bit, windows 10. I cannot install the quanty. whenI run the application, it says that 'The app can't run on your PC'. text/html 2025-11-20T02:30:37+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2020/i_don_t_manage_to_run_the_program?rev=1763605837&do=diff I don't manage to run the program asked by Javier Herrero (2020/12/23 10:27) Hello. My name is Javier Herrero and I am bl scientist at the ALBA Synchrotron. I used the program some time ago in a workshop and I wanted now to go back over it. I have however encountered two problems that I hope you can help me with. The very first is that I have tried with both the last and the Summer 2018 versions of the program for Windows but after downloading them when I execute the application it immediately… text/html 2025-11-20T02:30:35+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2020/installation_problem?rev=1763605835&do=diff Installation problem asked by kooktaeKim (2020/05/12 16:28) Hello thank you for sharing your knowledge! I'm trying to install Quanty on my Ubuntu desktop. I downloaded the folder(quanty_lin) for the installation and I found that the binary file “Quanty” text/html 2025-11-20T02:30:38+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2020/mismatches_of_self-calculated_mno_xas_and_that_in_the_paper_prb_85_165113_2012?rev=1763605838&do=diff Mismatches of self-calculated MnO XAS and that in the paper PRB 85, 165113 (2012) asked by Yaqian Guo (2020/07/19 16:13) Hello, I tried to reproduce the XAS calculation for MnO by referring to the tutorial of NiO Ligand field calculation of XAS and the paper PRB 85, 165113 (2012). However there are mismatches between the MnO XAS calculated by me and the MnO XAS in the paper. I would like to ask the reasons for that. Below is the details of the code I used to calculate MnO XAS: text/html 2025-11-20T02:30:36+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2020/orbital_energies?rev=1763605836&do=diff Orbital energies asked by Helene (2020/03/31 14:05) Hello, I am used to looking at the energies of one-particle functions in DFT calculations. These make sense to me. When doing ligand-field calculations with Quanty the energy of the configurations are written in terms of orbital energies. However, these values are not consistent with my assumptions. Are there other contributions to these energies that would make them text/html 2025-11-20T02:30:37+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2020/pes?rev=1763605837&do=diff PES asked by Riccardo Piombo (2020/04/30 12:10) Hi there, it seems I've got a problem in PES spectrum computation: I obtain the correct spectrum of a d10 system if I set all the Coulomb interaction equal to zero. It should be the same also in the interacting case because I'm adding a single hole to the system, but it doesn't happen. Anyone can give me any advice? text/html 2025-11-20T02:30:37+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2020/printing_several_spectra?rev=1763605837&do=diff Printing several spectra asked by Riccardo Piombo (2020/01/13 18:54) Hi everyone, I want to do a series of runs with Quanty to compute several PES Spectrum calling each result “PESSpectra(i,j).dat” where (i,j) are two indexes that go from 1 to 3. I set my code in the following way: text/html 2025-11-20T02:30:38+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2020/problem_of_chop?rev=1763605838&do=diff Problem of "Chop" asked by Chang-Yang Kuo (2020/04/10 08:44) Hello I define a complicated operator Udd using the function “NewOperator” as shown below. It contains a lot of zero elements. So before putting it into “Eigensystem” to solve the eigenstate, I text/html 2025-11-20T02:30:39+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2020/problems_with_creation_and_annihilation_operators?rev=1763605839&do=diff Problems with creation and annihilation operators asked by Carlos Alberto Martins Junior (2020/02/22 18:59) Hello, I am trying to learn how to program using Quanty, however I am having some issues to understand why my code is wrong. I tried to print the creation and annihilation operators in a d shell basis but the result is wrong. My code is text/html 2025-11-20T02:30:38+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2020/projection_and_number_operator?rev=1763605838&do=diff Projection and number operator asked by Saverio Ricci (2020/04/16 03:33) Dear all, I want to calculate the projection of whatever wavefunction to a specific target. For example: i have a system described by an hamiltonian and calculate the eigenstates. Than I want to project one of such states in real orbitals of d shell (like the d_xy or d_z^2). how is it possible to do it? I tried to create a specific d orbitals with the command NewWavefunction but it seems that this kind of orbital and thos… text/html 2025-11-20T02:30:37+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2020/restricted_transition_operators_in_a_restriced_active_space_calculation?rev=1763605837&do=diff Restricted transition operators in a restriced active space calculation asked by Kristjan Kunnus (2020/09/09 20:32) Dear All, I have been trying to calculate partial excitation spectra using restrictions on transition operators in a ligand field calculation where I'm also restricting the number of ligand excitations. However I find that, I get identical results if I do for example: text/html 2025-11-20T02:30:36+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2020/stranger_things?rev=1763605836&do=diff Wrong (missing) ground state Part 2 asked by Riccardo Piombo (2020/01/07 18:57) Hi every one, I wrote a simple code to calculate the chemical potential for the addition and for the removal of a particle. The system under consideration is a planar D4h structure composed of a transition metal surrounded by 4 non-metal ligands. The problem is the following: when computing the ground state of the N-1 system Quanty seems to output cyclically three different value for the GS energy which differs by… text/html 2025-11-20T02:30:35+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2020/tanabe-tsugano_diagram_d_10_configuration?rev=1763605835&do=diff Tanabe-Tsugano diagram d^10 configuration asked by Riccardo Piombo (2020/03/05 18:37) Hi everyone, While doing the Tanabe-Tsugano diagram of a transition metal (TM) complex, as the CuO square planar structure, I realized that when the electronic structure of the TM involves a d^n configuration with n<10 (in CuO n=9) everything's fine but when it involves an n=10 d^n configuration, as in the octahedral AgF case, my code gives me the following error: text/html 2025-11-20T02:30:38+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2020/unable_to_get_a_plot_using_gnuplot?rev=1763605838&do=diff Unable to get a plot using Gnuplot asked by Eeshan (2020/05/18 15:14) I was testing the XAS example on Windows and it is returning the XAS plot and tensor as a .ps file which i cannot open on my pc,when i execute the XAS program i receive two warnings pertaining to how gnuplt isnt an executable command,program or batch file inspite of me having appended gnuplot to the system path in enevironment variables.What could be the problem here?