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MolSSI-BSE
/
basis_set_exchange
A repository for quantum chemistry basis sets
https://molssi-bse.github.io/basis_set_exchange/
BSD 3-Clause "New" or "Revised" License
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refactor(cli): use argparse.FileType and append linefeed
#270
e-kwsm
closed
1 year ago
2
Fixes GHA and resulting test failures
#269
bennybp
closed
1 year ago
0
Fix create_element_data
#268
lenhanpham
closed
1 year ago
7
Unable to convert basis set from orca format
#267
AssoliLan
opened
1 year ago
1
vDZP basis
#266
susilehtola
closed
2 weeks ago
12
Update reference for sigmaNZHF basis sets
#265
susilehtola
closed
1 year ago
0
Add sigmaNZHF basis sets
#264
susilehtola
closed
1 year ago
0
Update python test from 3.6 to 3.11
#263
susilehtola
closed
1 year ago
1
Add VeloxChem writer
#262
robertodr
closed
1 year ago
6
Add CodeQL workflow for GitHub code scanning
#261
lgtm-com[bot]
closed
1 year ago
0
Convert from Hill ccRepo ok for ccRepo nwchem not for ccRepo molpro
#260
SCamopby
opened
1 year ago
0
CVE-2007-4559 Patch
#259
TrellixVulnTeam
closed
1 year ago
0
Add cc-pVnZ-F12 basis sets for groups 11 and 12
#258
JGrantHill
opened
2 years ago
0
Update codecov version
#257
bennybp
closed
2 years ago
0
Some cleanup
#256
bennybp
closed
2 years ago
1
6-21G parameters of Neon is different from the papar
#255
inoueta
opened
2 years ago
1
Adjust dalton ECP writing
#254
peter-reinholdt
closed
1 year ago
2
Fix BDF formatting issue with ECP basis
#253
AndBrn743
closed
1 year ago
3
Fix cp2k reader
#252
susilehtola
closed
1 year ago
2
CP2K Reader errors
#251
tillhanke
closed
1 year ago
1
Include Schoendorff's seg-cc basis sets.
#250
susilehtola
closed
1 year ago
2
Eliminate unused variable in Q-Chem writer
#249
susilehtola
closed
2 years ago
2
seg-cc-pVnZ-PP and seg-cc-pwCVnZ-PP basis sets
#248
susilehtola
closed
1 year ago
0
Implement pecJ-n basis sets
#247
susilehtola
closed
2 years ago
2
Cleanup & Fix GHA
#246
bennybp
closed
2 years ago
1
Include CADPAC TZ2P basis set.
#245
susilehtola
closed
2 years ago
1
Correct auxiliary basis output for Q-Chem
#244
susilehtola
closed
2 years ago
2
aux_basis for Q-Chem
#243
felixplasser
closed
2 years ago
2
Add make-gen argument to convert-basis
#242
susilehtola
closed
2 years ago
1
fix: importlib constraint
#240
ltalirz
closed
2 years ago
4
Implement Jaguar output.
#239
susilehtola
closed
2 years ago
1
Fixing a issue with output format
#238
AndBrn743
closed
2 years ago
2
Large-core quasirelativistic ECPs (Stuttgart)
#237
felixplasser
closed
2 years ago
4
GAMESS US parser and ano-pVXZ sets
#236
susilehtola
closed
2 years ago
3
Implementation of PySCF output.
#235
susilehtola
closed
2 years ago
4
Skip creating bundle files for incompatible basis set/writer combos
#234
bennybp
closed
2 years ago
1
Slight cleanup before release
#233
bennybp
closed
2 years ago
1
WIP: Augmentation adds contracted exponents as free primitives
#232
susilehtola
opened
2 years ago
1
Missing parsers
#231
susilehtola
opened
2 years ago
0
ano-pVXZ sets
#230
susilehtola
closed
2 years ago
0
Diffuse def2 sets for lanthanides
#229
susilehtola
opened
2 years ago
1
basis_set_exchange.manip.extend_dunning_aug not working
#228
ggdhzdx
opened
2 years ago
1
Add license boilerplates to all sources
#227
susilehtola
closed
2 years ago
6
readers don't initialize all fields of basis set
#226
susilehtola
opened
2 years ago
2
Update ANO-R basis sets
#225
susilehtola
closed
3 years ago
2
Errors in the CRENBL and CRENBS basis sets for super-heavy atoms
#224
zorkzou
opened
3 years ago
0
Support explicit angular momentum in Gaussian'94 parser
#223
susilehtola
closed
2 years ago
1
Add TZP-ZORA and ATZP-ZORA
#222
susilehtola
closed
3 years ago
2
Implement FHI-aims output type
#221
susilehtola
closed
2 years ago
6
pecJ-n sets
#220
susilehtola
closed
2 years ago
0
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