MOLPRO Basis Query, basis=ROOS
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Density matrix averaged atomic natural orbital (ANO) basis sets for
correlated molecular wave functions. I. First row atoms
Per-Olof Widmark, Per-Ake Malmqvist and Bjorn O. Roos
Theor. Chim. Acta 77 (1990) 291-306
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H Hydrogen atom *
NOTE: New 900202 *
Basic primitive: Duijneveldt 7s *
Augmented: 1s with exponent 0.35x lowest exponent *
4p eventempered with scale factor 0.35, 3 optimized for *
the average energy of SDCI H- and SCF H2 at 1.4 au *
and the fourth added as an additional diffuse *
3d eventempered with scale factor 0.40, 2 optimized for *
the average energy of SDCI H- and SCF H2 at 1.4 au *
and the third addad as an additional diffuse *
*
Contraction: State Field Method Weight *
H 0.000 SCF 1.000 *
H2 0.000 SCF 1.000 *
H- 0.000 SDCI 0.001 *
H 0.100 SCF 0.001 *
*
Contraction range: 2s1p - 3s2p1d for SCF *
3s2p1d - 4s3p2d for correlated wavefunctions *
*
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