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?-aug-cc-pv??

Augmented (increases) version of the preceding basis set. Valence orbitals. ? = d: doubly-. ?? = DZ: Double zeta. Refers to the valence orbitals Only 1). ?? = TZ: Triple zeta. ?-aug-cc-pv??. ?? = QZ: Quadreple-zeta. ?? = 5Z: Quintuple-zeta. ? = t: triply-.

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?-aug-cc-pv??

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  1. Augmented (increases) version of the preceding basis set Valence orbitals ? = d: doubly- ?? = DZ: Double zeta Refers to the valence orbitals Only 1) ?? = TZ: Triple zeta ?-aug-cc-pv?? ?? = QZ: Quadreple-zeta ?? = 5Z: Quintuple-zeta ? = t: triply- Correlation consistent polarizedbasis sets • Basis sets in which there are multiple basis functions corresponding to each atomic • orbital, (for valence orbitals only), are called double, triple, or quadruple, etc. -zeta • basis sets. • See: http://en.wikipedia.org/wiki/Basis_set_(chemistry)

  2. Definitions of shortenings used by EJ in HF-potentail calculation work ( see for example: http://www.hi.is/~agust/rannsoknir/rempi/hf/HF-pot-120307.ppt ): q: aug-cc-pvqz 5: aug-cc-pv5z dq: d-aug-cc-pvqz d5: d-aug-cc-pv5z tq: t-aug-cc-pvqz

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