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Forum
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Questions
Wrong (missing) ground state
asked by Hebatalla Elnaggar (2016/11/02 06:33)
Installation on Mac
asked by Paul Butler (2017/03/27 02:55)
Density matrix plots
asked by Hebatalla Elnaggar (2019/01/31 20:45)
Relating trigonal crystal field parameters ($D_\sigma$ and $D_\tau$) to real space distortion
asked by Hebatalla Elnaggar (2019/06/19 12:12)
Coulomb Operator
asked by Riccardo Piombo (2019/11/15 17:41)
pp hybridization
asked by Riccardo Piombo (2019/12/03 12:37)
Overcoming the logic of the restrictions option
asked by Marius Retegan (2019/12/15 14:26)
Wrong (missing) ground state Part 2
asked by Riccardo Piombo (2020/01/07 18:57)
Configuration energies in ligand field calculations
asked by Helene (2020/02/03 17:42)
Problems with creation and annihilation operators
asked by Carlos Alberto Martins Junior (2020/02/22 18:59)
Tanabe-Tsugano diagram d^10 configuration
asked by Riccardo Piombo (2020/03/05 18:37)
Problem of "Chop"
asked by Chang-Yang Kuo (2020/04/10 08:44)
PES
asked by Riccardo Piombo (2020/04/30 12:10)
Printing several spectra
asked by Riccardo Piombo (2020/01/13 18:54)
XAS $M_{4,5}$ partial excitations
asked by BODRY TEGOMO CHIOGO (2021/09/21 18:20)
Reuse every single determinant constituting the eigenstate
asked by Ruiwen Xie (2021/11/11 12:20)
L edge XAS including rare earth 5d orbital with elliptic DOS
asked by Ruiwen Xie (2021/12/05 22:16)
DFT to MLFT CreateAtomicIndicesDict function
asked by Ruiwen Xie (2022/02/03 16:05)
Recreate DensityMatrixPlot
asked by David Tam (2022/03/27 19:10)
Inconsistency in DFTtoMLFT CrF4 tutorial (Windows 10 vs Linux)
asked by Sergei Butorin (2022/07/31 21:51)
Directional X-ray Spectroscopy, Potential Bug
asked by Charles Cardot (2023/04/07 23:56)
cPES & ligand field
asked by Francesco Borgatti (2023/09/05 15:21)
Error while Calculating RIXS
asked by Galo Paez Fajardo (2024/03/19 18:40)
An erorr for 2p3d-RIXS calculations of a 3d0 system
asked by Saki IMADA (2024/06/02 05:07)
Ground state wave function plot
asked by Stefano Agrestini (2024/07/11 22:49)
Quanty for 4f and 5f atoms?
asked by jiang min zhang (2024/08/01 12:59)
Definition of density matrix
asked by David Tam (2024/08/06 03:21)
getting one RIXS map adding all RIXS maps
asked by Saki IMADA (2024/10/03 23:37)
CalculationRestrictions for 3d-TM systems
asked by Saki IMADA (2024/10/09 04:59)
From DFT to MLFT Transition Operator for 2p X-ray Photoemission Spectra
asked by Hamza (2024/11/23 15:44)
Unexpected mixed singlet and triplet states
asked by Charles Cardot (2024/12/04 23:29)
MLFT Rotation Matrix (YtoZMatrix) and Ligand Orbitals
asked by Hamza (2024/12/05 05:41)
XAS dipole transition operator in D3d
asked by 蘇筠娟 (2025/03/01 08:58)
Problem with Graphics.Plot on Linux system
asked by Ruiwen Xie (2025/03/12 09:50)
Memory allocation errors
asked by River (2025/06/12 22:18)
Problem with Co 2p XPS simulation
asked by Sayari Ghatak (2025/09/03 10:03)
Slater integrals and SOC for system with only t2g d orbitals (l_eff = 1)
asked by Stefano Agrestini (2025/09/22 18:59)
Experimental conditions in Crispy not working
asked by Rebeca Diaz (2022/07/29 15:21)
Input from DFT
asked by Karel Carva (2022/05/26 11:38)
I unable to run the program
asked by Jyoti Sahu (2022/02/05 18:33)
Workshop in October 2022
asked by Chamini Shammi Pathiraja (2022/07/27 20:03)
About double counting correction in DFT-based calculations
asked by Roberto Fantin (2022/08/25 14:52)
Install Quanty in Mac
asked by Chamini Shammi Pathiraja (2022/07/29 07:50)
pd hybridization parameters of D3d in relation to Vt2g and Veg with Oh
asked by Jun Okamoto (2022/06/27 16:18)
query on the upcoming Workshop
asked by Deniz Wong (2022/09/22 11:38)
Difference in XAS spectra calculated using Quanty and Crispy
asked by Saki IMADA (2025/03/15 12:30)
Discrepancies in XAS Spectra of Ti4+ between different Crispy versions
asked by Raul Augusti (2025/10/21 18:14)
Valence band photoemission calculations
asked by Paulius (2025/03/21 15:59)
Clarification on Calculation Restrictions
asked by Hamza (2025/02/25 08:56)
D4d point group
asked by Miguel (2025/09/25 16:00)
Different settings of the Oh point group appear incorrect
asked by ted trewick (2025/07/28 05:02)
DFTtoMLFT Energy definition for XPS calculation
asked by Hamza (2025/01/28 12:53)
missing C2 point group
asked by Miguel (2025/06/26 16:19)
Not able to read CTRL file and HAMR file
asked by Rounak (2025/07/11 15:08)
How to print and save the oscillator strengths ?
asked by Meiyuan Guo (2024/04/18 00:10)
Regarding which version is good for me
asked by Poshan Kandel (2024/06/11 22:44)
Understanding of onsite energies of ed and eL in multiplet ligand field theory.
asked by Ruiwen Xie (2025/03/04 14:42)
Zero Shift in Crispy
asked by Tim Burrow (2025/11/06 10:50)
Mixed valence compounds - XAS spectra
asked by Manuel Knauft (2024/08/16 15:21)
Non-zero value for Bz and psiList[1]
asked by Saki IMADA (2024/06/04 02:17)
Spin orbit coupling operator
asked by Miguel Carvalho (2024/08/15 13:45)
Lower D3d symmetry
asked by Miguel Carvalho (2024/06/25 16:03)
Quanty not reading FPLO 22.00 output
asked by Marius Retegan (2024/04/17 14:36)
Vacancies calculation with Quanty?
asked by Ling Ye (2024/06/07 08:24)
C3v point group information
asked by Chamini Shammi Pathiraja (2024/03/15 17:50)
DensityMatrixPlot in Mathematica 14
asked by David Tam (2024/08/06 03:04)
Npsi for LF calculations
asked by Saki IMADA (2024/10/13 13:29)
Broaden
asked by Maximilian Mellin (2024/04/24 15:50)
Formatting issue in the D3d point group in 111 orientation
asked by Victor Porée (2024/12/13 15:57)
Installing Quanty on Windows ARM Virtual Machine
asked by Lee (2024/09/11 19:54)
RIXS simulation error
asked by Galo Paez Fajardo (2024/03/19 18:49)
Akm D4d point group
asked by Deniz Wong (2023/08/07 11:03)
Akm parameters for D3 (or other unusual) point group
asked by Maximilian Kusch (2023/01/30 14:46)
Energy level diagram for d3 system in CrCl3 using ligand field theory
asked by Chamini Shammi Pathiraja (2023/01/22 04:20)
has Quanty managed to symmetrize the resulting wavefunction w.r.t symmetry of the input problem?
asked by John Lee (2023/11/09 21:27)
1s2p RIXS for powder samples
asked by Marius Retegan (2017/03/01 10:23)
Tz Operator
asked by Malte Schüler (2017/05/12 14:30)
Difinition of E2=0 for RIXS_L23M1
asked by Saki IMADA (2023/07/27 10:19)
Editor for Quanty
asked by Riccardo Piombo (2019/10/06 16:52)
Installation prob
asked by chandrasekhar (2019/02/25 09:11)
Oxygen K-edge simulation
asked by Diego Carranza-Celis (2019/04/30 05:29)
Using Wannier90 Hamiltonian for CF or LF
asked by Christoph Wolf (2019/12/07 07:53)
Best method for non-resonant XES
asked by Charles Cardot (2021/04/02 22:28)
NiO Crystal Field Groundstate example
asked by Charles Cardot (2021/04/14 19:20)
Number of states
asked by BODRY TEGOMO CHIOGO (2021/01/20 20:34)
Partial Excitation NiO Example II - selecting transition based on spin
asked by Marius Retegan (2021/04/08 00:11)
Quanty manual
asked by Chamini Shammi Pathiraja (2021/12/07 02:10)
Best Method for Radial Wave Functions
asked by Charles Cardot (2021/04/19 22:22)
Mathematica Packages expried?
asked by Andrea Amorese (2021/04/06 11:48)
Parameters of FindAllAtomsInsideSphere()
asked by Matthias Able (2021/05/21 11:23)
Quanty Core Dumped
asked by William Judge (2021/06/29 20:47)
Uploading data files in Crispy
asked by Eeshan (2021/01/23 09:35)
Heidelberg workshop 2020
asked by Zack Gainsforth (2020/08/17 23:09)
I am having some problems with getting graphs
asked by Chamini Shammi Pathiraja (2021/04/18 21:43)
Merging 2 XAS peaks using Crispy
asked by Eeshan (2021/02/09 18:44)
Partial Excitation NiO Example
asked by Myron Huzan (2021/02/14 16:55)
Quanty4RIXS crysyal field parameter not working
asked by Zhaoyuan Yang (2021/07/07 18:54)
Quanty4RIXS Plotting using .lua file
asked by Zhaoyuan Yang (2021/07/15 22:28)
Auger Spectroscopy
asked by Riccardo Piombo (2020/03/19 16:52)
Energy dependent Lorentzian broadening in RIXS?
asked by Hebatalla Elnaggar (2020/02/11 10:36)
ground state d9 + d10L
asked by Riccardo Piombo (2020/09/16 15:55)
Installation problem
asked by kooktaeKim (2020/05/12 16:28)
Broad structure of RIXS at M4.5 of cerium with Ligand field theory
asked by BODRY TEGOMO CHIOGO (2020/12/03 12:00)
Ground state of Cerium with Ligand Field Theory
asked by BODRY TEGOMO CHIOGO (2020/12/02 21:19)
Orbital energies
asked by Helene (2020/03/31 14:05)
Addressing XAS and RIXS features
asked by Yu-Cheng Shao (2020/02/11 19:52)
I don't manage to run the program
asked by Javier Herrero (2020/12/23 10:27)
Restricted transition operators in a restriced active space calculation
asked by Kristjan Kunnus (2020/09/09 20:32)
I cannot install the quanty in my laptop
asked by Chamini Shammi Pathiraja (2020/12/24 01:56)
Mismatches of self-calculated MnO XAS and that in the paper PRB 85, 165113 (2012)
asked by Yaqian Guo (2020/07/19 16:13)
Projection and number operator
asked by Saverio Ricci (2020/04/16 03:33)
Unable to get a plot using Gnuplot
asked by Eeshan (2020/05/18 15:14)
CFOperatorU from the Mathematica package
asked by Marius Retegan (2016/11/08 10:00)
Quanty build update
asked by james mcnulty (2018/02/16 19:08)
Storing wavefunctions
asked by Philipp Hansmann (2018/06/07 08:00)
weight of each configuration
asked by Stefano Agrestini (2018/06/11 12:37)
Issue with Different Orbital Counts and Errors in BlockBandDiagonalizer
asked by Hamza (2025/11/26 14:04)
