GitHub - chrinide/basis-set-optimization: Library of optimized exponents and contraction coefficients for Gaussian basis sets in quantum chemistry, and Python code for optimizing them.

chrinide / basis-set-optimization Public

forked from HPQC-LABS/basis-set-optimization

Library of optimized exponents and contraction coefficients for Gaussian basis sets in quantum chemistry, and Python code for optimizing them.

Notifications

Name		Name	Last commit message	Last commit date
Latest commit History 23 Commits
001_H_		001_H_
002_He		002_He
003_Li		003_Li
004_Be		004_Be
005_B_		005_B_
006_C_		006_C_
007_N_		007_N_
008_O_		008_O_
009_F_		009_F_
010_Ne		010_Ne
011_Na		011_Na
012_Mg		012_Mg
013_Al		013_Al
014_Si		014_Si
015_P_		015_P_
016_S_		016_S_
017_Cl		017_Cl
018_Ar		018_Ar
019_K_		019_K_
020_Ca		020_Ca
021_Sc		021_Sc
022_Ti		022_Ti
023_V_		023_V_
024_Cr		024_Cr
025_Mn		025_Mn
026_Fe		026_Fe
027_Co		027_Co
028_Ni		028_Ni
029_Cu		029_Cu
030_Zn		030_Zn
031_Ga		031_Ga
032_Ge		032_Ge
033_As		033_As
034_Se		034_Se
035_Br		035_Br
036_Kr		036_Kr
037_Rb		037_Rb
038_Sr		038_Sr
039_Y_		039_Y_
040_Zr		040_Zr
041_Nb		041_Nb
042_Mo		042_Mo
043_Tc		043_Tc
044_Ru		044_Ru
045_Rh		045_Rh
046_Pd		046_Pd
047_Ag		047_Ag
048_Cd		048_Cd
049_In		049_In
050_Sn		050_Sn
051_Sb		051_Sb
052_Te		052_Te
053_I_		053_I_
054_Xe		054_Xe
055_Cs		055_Cs
056_Ba		056_Ba
057_La		057_La
058_Ce		058_Ce
059_Pr		059_Pr
060_Nd		060_Nd
061_Pm		061_Pm
062_Sm		062_Sm
063_Eu		063_Eu
064_Gd		064_Gd
065_Tb		065_Tb
066_Dy		066_Dy
067_Ho		067_Ho
068_Er		068_Er
069_Tm		069_Tm
070_Yb		070_Yb
071_Lu		071_Lu
072_Hf		072_Hf
073_Ta		073_Ta
074_W_		074_W_
075_Re		075_Re
076_Os		076_Os
077_Ir		077_Ir
078_Pt		078_Pt
079_Au		079_Au
080_Hg		080_Hg
081_Tl		081_Tl
082_Pb		082_Pb
083_Bi		083_Bi
084_Po		084_Po
085_At		085_At
086_Rn		086_Rn
087_Fr		087_Fr
088_Ra		088_Ra
089_Ac		089_Ac
090_Th		090_Th
091_Pa		091_Pa
092_U_		092_U_
093_Np		093_Np
094_Pu		094_Pu
095_Am		095_Am
096_Cm		096_Cm
097_Bk		097_Bk
098_Cf		098_Cf
099_Es		099_Es
100_Fm		100_Fm