Update element links, add new ccECPs and their associated basis sets, xml, and upf files.#115
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prckent merged 1 commit intoQMCPACK:mainfrom Aug 8, 2025
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- UPDATED: Publication links for Y, Zr, Nb, Rh, Ta, Re, Pt, Gd, Tb • Changed from arXiv to official JCP links - ADDED: New elements with core variants • Sr: ccECP_28_core (small) and ccECP_36_core (large) - AREP only • In: ccECP_10_core (small) and ccECP_28_core (large) - AREP only • Note: Other elements include both AREP/SOREP versions - EXPANDED: Basis set coverage • Sr (large core): (aug)-cc-pVnZ (DZ-6Z) • In (large core), Sb, Pb: (aug)-cc-pVnZ (DZ-5Z) • Rb, Sr (small core): (aug)-cc-p(C)VnZ (DZ-6Z) • Ru, Cd, In (small core), Cs, Ba: (aug)-cc-p(C)VnZ (DZ-5Z) • La, Ce, Ba: (aug)-cc-p(C)VnZ (DZ-QZ) - VALIDATION NOTE: aug-cc-pCVnZ basis sets thoroughly validated • Used in complete basis set extrapolation • Tested for fixed-node biases in FNDMC
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Thank you for reviewing my pull request. I observed "Cs" still appears greyed out on the website, and the associated files don’t seem to be displaying. If this is unexpected, please let me know how I can assist. Thanks again. |
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UPDATED: Publication links for Y, Zr, Nb, Rh, Ta, Re, Pt, Gd, Tb
• Changed from arXiv to official JCP links
ADDED: New elements with core variants
• Sr: ccECP_28_core (small) and ccECP_36_core (large) - AREP only
• In: ccECP_28_core (small) and ccECP_46_core (large) - AREP only
• Note: All other elements (Rb, Ru, Cd, Sb, Cs, Ba, Pb, La, Ce, Eu) contain only one core choice and include both AREP/SOREP versions.
• Links point to the arXiv submission
Basis set coverage:
• Sr (large core): (aug)-cc-pVnZ (DZ-6Z)
• In (large core), Sb, Pb: (aug)-cc-pVnZ (DZ-5Z)
• Rb, Sr (small core): (aug)-cc-p(C)VnZ (DZ-6Z)
• Ru, Cd, In (small core), Cs, Ba: (aug)-cc-p(C)VnZ (DZ-5Z)
• La, Ce, Eu: (aug)-cc-p(C)VnZ (DZ-QZ)
VALIDATION NOTE:
aug-cc-pCVnZ basis sets and xml files, thoroughly validated
• Used in complete basis set extrapolation
• Tested for fixed-node biases in FNDMC
AREP.upf,
• validated in QE and determined their energy cutoffs