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QMCPACK
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pseudopotentiallibrary
Repository for PseudopotentialLibrary.org website and database
https://pseudopotentiallibrary.org
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Add 3d TM soft-ccECPs for pw calculations
#63
gmwang18
closed
3 years ago
0
Ga-Kr upf files
#62
gmwang18
closed
3 years ago
1
soft_ccECP_4p_upf
#61
gmwang18
closed
3 years ago
4
ccECP-Ti update
#60
mcbennet
closed
4 years ago
3
changed inconsistent filenames (P->p)
#59
kgasperich
closed
4 years ago
3
adding extra hydrogen basis sets
#58
aannabe
closed
4 years ago
0
more_upf_ECPs
#57
gmwang18
closed
4 years ago
1
For which atoms are new pseudopotentials needed?
#56
prckent
opened
4 years ago
2
Current ECPs require too high of plane wave cutoff
#55
lshulen
opened
5 years ago
1
correct hydrogen ccECP upf file
#54
gmwang18
closed
5 years ago
1
New ccECPs for 3rd row main group and selected 1st row
#53
aannabe
closed
5 years ago
1
Fixing TM Nwchem and Gamess basis sets
#52
aannabe
closed
5 years ago
1
fix the typo of H upf file
#51
gmwang18
closed
5 years ago
0
Adding missing *.ccECP.molpro files for B,C,N,O and 3d TMs
#50
aannabe
closed
5 years ago
0
Order of items for an ECP
#49
aannabe
opened
5 years ago
2
Extra basis
#48
aannabe
closed
5 years ago
0
F ccECP missing
#47
dubeckym
closed
5 years ago
4
3d TMs
#46
camelto2
closed
5 years ago
0
3p row elements, upf and rpt files
#45
camelto2
closed
5 years ago
1
H upf
#44
camelto2
closed
5 years ago
1
Projectors for B-N
#43
camelto2
closed
5 years ago
1
nwchem format typo. local channel label is ul
#42
camelto2
closed
5 years ago
0
Nwchem format
#41
camelto2
closed
5 years ago
1
Add Hydrogen ccECP
#40
aannabe
closed
6 years ago
1
Uploading 2nd Row He-core revisions
#39
mcbennet
closed
6 years ago
1
Fix missing comma in Sc 5Z basis set
#38
aannabe
closed
6 years ago
0
2nd Row corrections
#37
mcbennet
closed
6 years ago
0
Backing out of viewing ECP or basis file
#36
mcbennet
opened
6 years ago
0
2nd Row Ne-core Revisions
#35
mcbennet
closed
6 years ago
2
updated Ni ECP
#34
camelto2
closed
6 years ago
2
Add 1/r "pseudopotential" to H
#33
rcclay
closed
5 years ago
2
Link to Abdulgani Annaberdiyev et al. is Borked
#32
rcclay
closed
6 years ago
2
small typo for P/ccECP/P.ccECP
#31
camelto2
closed
6 years ago
0
typo in ccECP/Ni.ccECP
#30
camelto2
closed
6 years ago
0
typo for Sc.ccECP filename
#29
camelto2
closed
6 years ago
0
xml files for Cr-Zn
#28
camelto2
closed
6 years ago
1
Add Gamess and xml formats
#27
camelto2
closed
6 years ago
3
cc-pVnZ and aug-cc-pVnZ basis sets for the TMs
#26
camelto2
closed
6 years ago
3
added TM arxiv article and ccECPs
#25
camelto2
closed
6 years ago
2
UPF format potentials are needed
#24
prckent
closed
5 years ago
1
Fixing F misspelling in index.php
#23
mcbennet
closed
6 years ago
0
Recipes for Al, F, P are not displaying
#22
prckent
closed
6 years ago
3
2nd row pseudopotentials and bases
#21
mcbennet
closed
6 years ago
3
Multiple sources in a single recipe
#20
mcbennet
opened
6 years ago
5
Add Trail Needs CEPP (JCP 2015) and eCEPP potentials (JCP 2017)
#19
prckent
closed
6 years ago
0
Which pseudopotential formats are most useful and should be standardized?
#18
prckent
opened
6 years ago
3
Pseudopotentials should be grouped by elemental abbreviation, not full name
#17
prckent
closed
6 years ago
0
Spelling of cobalt
#16
prckent
closed
6 years ago
0
Revert to pre RRKJ and TM text
#15
prckent
closed
6 years ago
0
Remote quoted titles
#14
prckent
closed
6 years ago
0
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