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Consistent Gaussian basis sets of triple-zeta valence with
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Crystal structure — PySCF
WebAquarius Crystal Set // Zodiac Tumbled Stones Astrology Set Star Sign Crystal Kit Gemstones For Aquarius Gifts February Birthstone Minerals. INTUITION & PSYCHIC … WebMar 31, 2024 · The basis sets are constructed to minimize the basis set superposition error (BSSE) in crystalline systems. The contraction scheme, the orbital exponents, and contraction coefficients were optimized in order to ensure robust and stable self‐consistent‐field (SCF) convergence for a set of compounds and metals. WebCrystal Basis Set Format 0 0 6 2 1 • Yellow: type of basis set to be used • Green: shell type. • 0: s, 1: sp, 2: p, 3: d, … • Cyan: number of Gaussian primitives in shell • Pink: electron charge in shell • Red: scale factor S shell SP shell S coeff 6 Gaussian primitive P coeff iowa dnr classes