nixpkgs / ergoscf - Quantum chemistry program for large-scale self-consistent field calculations

Homepage - http://www.ergoscf.org

License - GPL-3.0-or-later

Maintainers - Markus Kowalewski

Outputs

out (expand/collapse)

• /bin/ergo
• /share/ergo/basis/3-21++G
• /share/ergo/basis/3-21++Gs
• /share/ergo/basis/3-21G
• /share/ergo/basis/3-21Gs
• /share/ergo/basis/4-31G
• /share/ergo/basis/6-31++G
• /share/ergo/basis/6-31++Gs
• /share/ergo/basis/6-31++Gss
• /share/ergo/basis/6-31+G
• /share/ergo/basis/6-311++Gss
• /share/ergo/basis/6-311+Gs
• /share/ergo/basis/6-311G
• /share/ergo/basis/6-311Gs
• /share/ergo/basis/6-311Gss
• /share/ergo/basis/6-31G
• /share/ergo/basis/6-31Gfixed
• /share/ergo/basis/6-31Gs
• /share/ergo/basis/6-31Gss
• /share/ergo/basis/Ahlrichs-Coulomb-Fit
• /share/ergo/basis/Ahlrichs-TZV
• /share/ergo/basis/Ahlrichs-VDZ
• /share/ergo/basis/Ahlrichs-VTZ
• /share/ergo/basis/Ahlrichs-pVDZ
• /share/ergo/basis/AhlrichsDenFit
• /share/ergo/basis/AhlrichsVDZ
• /share/ergo/basis/AhlrichsVTZ
• /share/ergo/basis/Almlof-Taylor-ANO
• /share/ergo/basis/DunningDZ
• /share/ergo/basis/DunningTZ
• /share/ergo/basis/ECP
• /share/ergo/basis/ECP_pseudo
• /share/ergo/basis/GAMESS-PVTZ
• /share/ergo/basis/GAMESS-VTZ
• /share/ergo/basis/Huckel
• /share/ergo/basis/Huz-II
• /share/ergo/basis/Huz-III
• /share/ergo/basis/Huz-IIIsu3
• /share/ergo/basis/Huz-IIsu2
• /share/ergo/basis/Huz-IV
• /share/ergo/basis/Huz-IVsu4
• /share/ergo/basis/MIDI
• /share/ergo/basis/McLean-Chandler-VTZ
• /share/ergo/basis/NASA-Ames-ANO
• /share/ergo/basis/NQvD
• /share/ergo/basis/RoosAugDZANO
• /share/ergo/basis/STO-1G
• /share/ergo/basis/STO-2G
• /share/ergo/basis/STO-3G
• /share/ergo/basis/STO-6G
• /share/ergo/basis/Sadlej-pVTZ
• /share/ergo/basis/Sadlej-pVTZ-J
• /share/ergo/basis/Turbomole-DZ
• /share/ergo/basis/Turbomole-DZP
• /share/ergo/basis/Turbomole-QZV
• /share/ergo/basis/Turbomole-QZVP
• /share/ergo/basis/Turbomole-QZVPP
• /share/ergo/basis/Turbomole-SV
• /share/ergo/basis/Turbomole-SVP
• /share/ergo/basis/Turbomole-TZ
• /share/ergo/basis/Turbomole-TZP
• /share/ergo/basis/Turbomole-TZV
• /share/ergo/basis/Turbomole-TZVP
• /share/ergo/basis/Turbomole-TZVPP
• /share/ergo/basis/Turbomole-TZVPPP
• /share/ergo/basis/Wachtersa+f
• /share/ergo/basis/ano-1
• /share/ergo/basis/ano-2
• /share/ergo/basis/ano-3
• /share/ergo/basis/ano-4
• /share/ergo/basis/ano-5
• /share/ergo/basis/aug-cc-pCV5Z
• /share/ergo/basis/aug-cc-pCVDZ
• /share/ergo/basis/aug-cc-pCVQZ
• /share/ergo/basis/aug-cc-pCVTZ
• /share/ergo/basis/aug-cc-pCVTZ-CTOCD-uc
• /share/ergo/basis/aug-cc-pV(5+d)Z
• /share/ergo/basis/aug-cc-pV(6+d)Z
• /share/ergo/basis/aug-cc-pV(D+d)Z
• /share/ergo/basis/aug-cc-pV(Q+d)Z
• /share/ergo/basis/aug-cc-pV(T+d)Z
• /share/ergo/basis/aug-cc-pV5Z
• /share/ergo/basis/aug-cc-pV6Z
• /share/ergo/basis/aug-cc-pVDZ
• /share/ergo/basis/aug-cc-pVQZ
• /share/ergo/basis/aug-cc-pVTZ
• /share/ergo/basis/aug-cc-pVTZ-J
• /share/ergo/basis/aug-pV7Z
• /share/ergo/basis/cc-pCV5Z
• /share/ergo/basis/cc-pCVDZ
• /share/ergo/basis/cc-pCVQZ
• /share/ergo/basis/cc-pCVTZ
• /share/ergo/basis/cc-pV(5+d)Z
• /share/ergo/basis/cc-pV(6+d)Z
• /share/ergo/basis/cc-pV(D+d)Z
• /share/ergo/basis/cc-pV(Q+d)Z
• /share/ergo/basis/cc-pV(T+d)Z
• /share/ergo/basis/cc-pV5Z
• /share/ergo/basis/cc-pV5Z-DK
• /share/ergo/basis/cc-pV5Zdenfit
• /share/ergo/basis/cc-pV6Z
• /share/ergo/basis/cc-pVDZ
• /share/ergo/basis/cc-pVDZ-DK
• /share/ergo/basis/cc-pVQZ
• /share/ergo/basis/cc-pVQZ-DK
• /share/ergo/basis/cc-pVQZdenfit
• /share/ergo/basis/cc-pVTZ
• /share/ergo/basis/cc-pVTZ-DK
• /share/ergo/basis/cc-pVTZdenfit
• /share/ergo/basis/cc-pwCV5Z
• /share/ergo/basis/cc-pwCVDZ
• /share/ergo/basis/cc-pwCVQZ
• /share/ergo/basis/cc-pwCVTZ
• /share/ergo/basis/ecp-sdd-DZ
• /share/ergo/basis/ecp-sdd-pseudo
• /share/ergo/basis/hybrid-guess-basis
• /share/ergo/basis/japrtano
• /share/ergo/basis/pV6Z
• /share/ergo/basis/pV7Z
• /share/ergo/basis/raf-r
• /share/ergo/basis/sad-J
• /share/ergo/basis/sadlej

Releases

3.8 (expand/collapse)

From commit 04b8bee5 to 00460bd6