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felixplasser
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theodore-qc
TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
https://theodore-qc.sourceforge.io/
GNU General Public License v3.0
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prep for v3.2
#56
felixplasser
closed
3 months ago
0
explanation for Orca
#55
felixplasser
closed
3 months ago
0
Update README.rst
#54
felixplasser
closed
5 months ago
0
Representing orbital figures using Jmol
#53
Jong-hwan-Lee
closed
5 months ago
2
Error while proceeding transition density matrix analysis
#52
Jong-hwan-Lee
closed
5 months ago
1
De-excitations in TDDFT
#51
felixplasser
opened
6 months ago
0
Add factor sqrt(2) for es2es
#50
felixplasser
closed
6 months ago
0
TheoDORE Calculation is not finishing
#49
AvinashHari123
closed
3 months ago
1
molden files and orbkit
#48
Audiochemie
closed
11 months ago
9
Standalone Orca interface
#47
felixplasser
closed
7 months ago
0
analyze_tden with SOCs in ORCA
#46
maisebastian
closed
3 months ago
10
Contributors
#45
felixplasser
opened
1 year ago
0
Interfaces for VIST
#44
DongXing233
closed
1 year ago
0
New contributor
#43
DongXing233
closed
1 year ago
0
DFTB read out
#42
felixplasser
closed
1 year ago
4
EOM-CC output
#41
felixplasser
closed
1 year ago
0
state name for colmrci
#40
felixplasser
closed
1 year ago
1
Example with orbkit and DNTO
#39
felixplasser
closed
1 year ago
0
Green
#38
felixplasser
opened
1 year ago
0
Malfunctioning interface to TDDFT calculations with TURBOMOLE 7.7
#37
adam-srut
closed
1 year ago
4
bug fix when reading Turbomole COSMO-ADC2 excitation energies
#36
rsmattos
closed
1 year ago
1
Transition charges
#35
felixplasser
closed
1 year ago
1
imports
#34
felixplasser
closed
1 year ago
0
Tutorial for v3
#33
felixplasser
closed
1 year ago
0
Test suite repo not publicly available
#32
danielhollas
closed
2 years ago
2
python2
#31
felixplasser
closed
1 year ago
0
Update doc
#30
felixplasser
opened
2 years ago
0
Update external
#29
felixplasser
closed
2 years ago
0
TheoDORE 3.0 alpha
#28
felixplasser
closed
2 years ago
0
The problem of generating cube files for visualizing NTO orbitals
#27
Quark195
closed
1 year ago
2
Orbkit connection problem
#26
Quark195
closed
1 year ago
2
orca.cis is not parsed when TDDFT core excitations are specified
#25
zacmathe
closed
2 years ago
5
Theo3 alpha
#24
felixplasser
closed
3 years ago
0
Onetep ready
#23
felixplasser
closed
3 years ago
0
Onetep
#22
felixplasser
closed
3 years ago
0
License headers
#21
felixplasser
closed
1 year ago
0
Redo plot_OmFrag
#20
felixplasser
closed
3 years ago
0
ONETEP interface
#19
felixplasser
closed
3 years ago
2
Max docs
#18
felixplasser
closed
3 years ago
0
Max docs
#17
felixplasser
closed
3 years ago
0
updated documentation
#16
felixplasser
closed
3 years ago
0
Error in calculation of Particle-hole density with orbkit, orbkit to blame?
#15
srk
closed
3 years ago
6
Consider replacing 'import openbabel' with 'from openbabel import openbabel'
#14
srk
closed
2 years ago
1
Max docs
#13
felixplasser
closed
3 years ago
0
Adf fix
#12
felixplasser
closed
3 years ago
0
Es2es
#11
felixplasser
closed
3 years ago
0
Max docs
#10
felixplasser
closed
3 years ago
0
Interface to colt
#9
felixplasser
closed
2 years ago
0
Colt
#8
MFSJMenger
closed
3 years ago
1
header for analyze_tden_unr.py etc
#7
felixplasser
closed
3 years ago
0
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