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Pople Basis Setsi) STO3G [1] available for H to Cl This is the wellknown minimal basis set developed by Pople and coworkers in the early 1970s. Available are in the GENBAS file the sets for H to Cl, though in the literature also STO3G sets for thirdrow and fourthrow main group elements as well as some transition metal elements have been reported. The STO3G basis is now more or less obsolete. Its use cannot be recommended for other than testing and rough preliminary investigations. ii) 321G [2] available for H to Cl This is a small "splitvalence" basis set developed by Pople and coworkers. It uses a minimal (singlezeta) description for the core orbitals and a doublezeta description for the valence orbitals. iii) 431G [3] available for H to Cl The 431G set is similar to the 321G set, except that more primitive Gaussian functions are used. iv) 631G [4] available for H to Cl This is yet another splitvalence set employing still more primitive Gaussians. Available for elements H to Cl. v) 6311G [5] This is a splitvalence set with a triplezeta description of the valence orbtals and a minimal basisset description of the core orbitals. Sets are available for H to Ne. It has been claimed in the literature [6311g2] that this basis set is not really of triplezeta valence quality. vi) 631G* [6] available for H to Cl This is the 631G basis supplemented with $d$ polarization function on all atoms except H and He. Note that this basis employs Cartesian polarization functions and should be used with SPHERICAL=OFF. The polarization exponents are Li (0.2); Be (0.4); B (0.6); CNe (0.8); Na, Mg (0.175); Al (0.325); Si (0.45); P (0.55); S (0.65); Cl (0.75). vii) 631G** [7] available for H to Cl The same as the 631G* basis except that the sets for H and He are supplemented by $p$ functions. The used exponents for H and He are 1.1. viii) 6311G* [8] available for H to Ne This is the 6311G basis supplemented with $d$ polarization functions on all atoms except H and He. Note that this basis has been especially developed for correlated calculations and (unlike 631G*) employs spherical polarization functions. The used polarization exponents are Li (0.2); Be (0.401); C (0.626); N (0.913); O (1.292); F (1.75); Ne (2.304) ix) 6311G** [9] available for H to Ne The same as 6311G* except that the sets for H and he are supplemented by $p$ functions. The used exponents for H and He are 0.75. x) 631++G* and 631++G** [10] References [1]
[2]
#431g [3] #6311g [9]
