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votca
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xtp
GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in complex molecular systems
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xtp got merged into votca/votca
#744
junghans
closed
2 years ago
0
Fix for the hdf5 issue
#743
rubengerritsen
closed
2 years ago
4
aobasis: remove unused variable
#742
junghans
closed
2 years ago
3
Ewald
#741
rubengerritsen
closed
2 years ago
3
Fixes from stable
#740
votca-bot
closed
2 years ago
1
Fixes from stable
#739
votca-bot
closed
2 years ago
1
Update CHANGELOG.rst
#738
junghans
closed
2 years ago
0
made xtp ready for c++17
#737
JensWehner
closed
2 years ago
3
added clearer types
#736
JensWehner
closed
2 years ago
3
update to cxx17
#735
JensWehner
closed
2 years ago
2
Fixed Typo in gwbse.xml
#734
rubengerritsen
closed
3 years ago
1
improved vxc performance by 20%
#733
JensWehner
closed
3 years ago
3
using eigen middleCol and middleRow functions
#732
JensWehner
closed
3 years ago
4
made the choice of sigma a factory
#731
JensWehner
closed
3 years ago
7
Segmentation fault in xtp_map when two molecules with identical "name"
#730
zhc079
closed
3 years ago
31
Fixes from stable
#729
votca-bot
closed
3 years ago
1
Add v2021.1 changelog entry
#728
junghans
closed
3 years ago
0
Fixes from stable
#727
votca-bot
closed
3 years ago
1
fixed bsecoupling checks
#726
JensWehner
closed
3 years ago
3
Create GPU.yml
#725
JensWehner
closed
3 years ago
7
add qmmm options
#724
rubengerritsen
closed
3 years ago
2
fixes to options refactor
#723
rubengerritsen
closed
3 years ago
1
Update qmm moptions
#722
rubengerritsen
closed
3 years ago
7
renamed some cmd args
#721
JensWehner
closed
3 years ago
0
GHA: disable codeql
#720
junghans
closed
3 years ago
2
using Eigen::Array<bool,..>
#719
JensWehner
closed
3 years ago
4
renamed some
#718
JensWehner
closed
3 years ago
2
xtp_parallel options repetition
#717
gtirimbo
closed
3 years ago
1
Incremental fmatrix
#716
JensWehner
closed
3 years ago
9
reworked commandline access
#715
JensWehner
closed
3 years ago
3
Updated bench
#714
JensWehner
closed
3 years ago
7
changed position of _ in membervariables
#713
JensWehner
closed
3 years ago
3
Minor refactor
#712
JensWehner
closed
3 years ago
3
add command line option
#711
JensWehner
closed
3 years ago
3
Application refactor
#710
JensWehner
closed
3 years ago
4
cmake: move OpenMP detection to tools
#709
junghans
closed
3 years ago
1
DFT_embedding
#708
sundaramvivek10
closed
2 years ago
2
changed tokenizer interface
#707
JensWehner
closed
3 years ago
3
Create CITATION.cff
#706
jspaaks
closed
2 years ago
4
fixed bugs to make tutorial work again
#705
JensWehner
closed
3 years ago
4
Options refactor
#704
JensWehner
closed
3 years ago
17
used tools::NDimVector
#703
JensWehner
closed
3 years ago
3
Reworking options
#702
JensWehner
closed
3 years ago
9
matrices are allocated in parallel
#701
JensWehner
closed
3 years ago
3
NaN solution in Davidson
#700
baumeier
closed
2 years ago
11
Decomptool
#699
sundaramvivek10
closed
2 years ago
13
Add option for ext. field to xtp and orca
#698
rubengerritsen
closed
3 years ago
3
Fixes from stable
#697
votca-bot
closed
3 years ago
1
fix CHANGELOG syntax
#696
junghans
closed
3 years ago
0
Orbital based mulliken populations
#695
baumeier
closed
2 years ago
3
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