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QMCPACK
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pseudopotentiallibrary
Repository for PseudopotentialLibrary.org website and database
https://pseudopotentiallibrary.org
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Update author.txt for test deployment
#111
prckent
closed
2 days ago
0
Website testing - add extra text to an authors.txt
#110
prckent
closed
1 week ago
0
Votes for the next few elements
#109
lkwagner
opened
3 weeks ago
1
Delete Li 6Z empty files
#108
aannabe
closed
4 weeks ago
0
Li ccECP 6Z bases are empty
#107
mcbennet
closed
4 weeks ago
2
Update published refs
#106
prckent
closed
2 months ago
1
fixed upfs for all current elements
#105
bkincaid256
opened
2 months ago
8
Orbital Occupancy Discrepancies in Cu and Ag Pseudopotentials
#104
romanfanta4
opened
3 months ago
3
Update UPF files with QE71 style D channel description
#103
prckent
closed
2 months ago
2
Antimony (Sb) pseudo
#102
gorelov93
opened
3 months ago
1
Added xml, rpt, and upf files for Gd, Pt, Re, Rh, Ta, Zr.
#101
bkincaid256
closed
5 months ago
2
Fix Zr and Ta missing displays.
#100
aannabe
closed
5 months ago
1
ccECP 2024 potentials and basis sets
#99
aannabe
closed
5 months ago
2
Improved basis sets for Ag, Au, Pd, Mo, and W
#98
aannabe
closed
5 months ago
0
Supporting the psml format?
#97
zerothi
closed
4 months ago
3
Fix Bi 5Z and 6Z basis sets
#96
aannabe
closed
7 months ago
3
Proper reference for core-valence polarized ccECP-pCVQZ basis set for Iron?
#95
vvp-nsk
closed
8 months ago
2
DOES ANYONE HAVE THE PSEUDO POTENTIAL IODINE martin troullier PBE ?
#94
yagolopes2302
closed
8 months ago
1
How do convert a pseudopotential Cu.ccECP.xml in Cu_cpp.casino?
#93
higinojr
opened
9 months ago
2
Ruthenium pseudopotential
#92
romanfanta4
opened
9 months ago
4
Small doc update to trigger rebuild
#91
prckent
closed
11 months ago
0
How to use "aug-cc-pVDZ-eCEPP.dat_Cu" in gaussian input?
#90
higinojr
opened
1 year ago
6
Naming convention error for DFT+U calculations in QE 7.1 for Fe.ccecp-soft.upf
#89
jptowns
opened
1 year ago
18
Update journal references for ccECP and set nrule for Tb
#88
aannabe
closed
1 year ago
0
Tb and Sn ccECPs
#87
aannabe
closed
1 year ago
1
Remove old files
#86
bkincaid256
closed
1 year ago
0
Fixed raised issues with ccECP-soft files
#85
bkincaid256
closed
1 year ago
1
Incorrect nelec in quantum chemistry-formatted "ccECP-soft" pseudopotentials
#84
djstaros
opened
1 year ago
2
Add 3d ccECP-soft for plane-wave calculations
#83
bkincaid256
closed
1 year ago
1
Sn ccECP
#82
aannabe
closed
1 year ago
1
Gallium pseudo with 13 valence electrons
#81
bruneval
opened
1 year ago
1
SOREP ccECPs
#80
aannabe
closed
1 year ago
1
Fix upf grid and Dij
#79
aannabe
closed
2 years ago
0
UPF files bug
#78
bruneval
closed
2 years ago
0
Li ccECP_reg UPF file is incorrect
#77
bruneval
closed
2 years ago
6
Add ccECP in upf filenames.
#76
ye-luo
closed
2 years ago
0
Rename ccECP upf files
#75
ye-luo
closed
2 years ago
0
Is the ccECP Br.upf correct?
#74
zenandrea
opened
2 years ago
1
add spin-orbit ccECPs for heavy elements from the arXiv paper
#73
gmwang18
closed
2 years ago
1
Security warning on pseudopotentiallibrary.org (expired certificate)
#72
ye-luo
closed
2 years ago
2
fix AE potentials to remove unnecessary nonlocal channels
#71
camelto2
closed
2 years ago
3
Cutoff value in H.ccECP.xml
#70
zenandrea
opened
2 years ago
5
XML files and UPF files have different reference states
#69
camelto2
opened
2 years ago
2
Gaussian format
#68
addman2
closed
2 years ago
7
Missing UPF files for H-Kr including for He core potentials
#67
aannabe
closed
2 years ago
1
Si He core upf
#66
JMuff22
opened
2 years ago
12
Add the correct F-augmentation for Carbon QZ
#65
aannabe
closed
3 years ago
0
Update to UPF 2.0?
#64
mcbennet
opened
3 years ago
2
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
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