Benchmarking *************** Platform -------- ======== ===================================== Platform Output ======== ===================================== CPU 1 with 2x Intel Xeon E5-2680 v2 processors of 2.80 GHz Memory 128 GB OS ??? BLAS ??? Compiler ??? ======== ===================================== Sample Calculation Settings --------------------------- ============ ===== ================ ================== ================== ======= Molecule Basis Sym. :math:`\epsilon_1` :math:`\epsilon_2` Nodes ============ ===== ================ ================== ================== ======= :math:`C_2` QZ :math:`^1A_{1g}` :math:`8*10^{-5}` :math:`1*10^{-8}` 1 :math:`N_2` QZ :math:`^1A_{1g}` :math:`8*10^{-5}` :math:`1*10^{-8}` 1 :math:`NO` QZ :math:`^2B_{1}` :math:`8*10^{-5}` :math:`1*10^{-8}` 1 :math:`O_2` QZ :math:`^3A_{1g}` :math:`8*10^{-5}` :math:`1*10^{-8}` 1 :math:`F_2` QZ :math:`^1A_{1g}` :math:`8*10^{-5}` :math:`1*10^{-8}` 1 :math:`Cr_2` DZ :math:`^1A_{1g}` :math:`8*10^{-5}` :math:`5*10^{-6}` 1 :math:`Cr_2` TZ :math:`^1A_{1g}` :math:`8*10^{-5}` :math:`5*10^{-6}` 4 :math:`Cr_2` QZ :math:`^1A_{1g}` :math:`8*10^{-5}` :math:`5*10^{-6}` 4 ============ ===== ================ ================== ================== ======= Sample Calculation Results -------------------------- ============ =========== ================= ================ Molecule :math:`N_v` Total Energy (Ha) Total Time (sec) ============ =========== ================= ================ :math:`C_2` 403071 -75.8018(4) 46 :math:`N_2` 499644 -109.4055(9) 54 :math:`NO` 606381 -129.7548(9) 116 :math:`O_2` 770069 -150.1748(9) 95 :math:`F_2` 1053491 -199.3590(9) 151 :math:`Cr_2` 3114163 -2099.48754(3) 741 :math:`Cr_2` 6268840 -2099.5283(1) 1076 :math:`Cr_2` 9516339 -2099.55670(7) 3385 ============ =========== ================= ================ From: S. Sharma, A. A. Holmes, G. Jeanmairet, A. Alavi, C. J. Umrigar, `"Semistochastic Heat-bath Configuration Interaction method: selected configuration interaction with semistochastic perturbation theory." `_ *Journal* *of* *Chemical* *Theory* *and* *Computations*, **2017**, 13, 1595.