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Kenneth Dyall 2000-05-02 20:05:59 +00:00
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@ -52,8 +52,9 @@ Basis Sets:
o Basis set library has been updated to include all new basis sets at the EMSL
Gaussian Basis Set Order Form page of David Feller
(http://www.emsl.pnl.gov:2080/forms/basisform.html)
o Relativistic contractions of the cc-pvnz, n = 2--5, basis sets for the Douglas-Kroll
and DmD approximations.
o Relativistic contractions of the cc-pvnz, n = 2--5, basis sets for the
Douglas-Kroll and DmD approximations.
o Dyall double-zeta basis sets for the 4p, 5p and 6p elements added
Geometry:
@ -107,6 +108,8 @@ Integral changes:
o Douglas-Kroll(-Hess) integral routines have been added.
o Relativistic one- and two-electron integral routines for the DmD approach
have been added.
o General contraction and multipassing have been implemented for the
Mc-Murchie-Davidson 2e integrals.
Tests, manuals and misc script changes: