-
density functional theory, many-body perturbation,
coupled cluster,
multireference methods, and semi-empirical
quantum chemistry methods. Its main field...
- In
quantum chemistry, the
multireference configuration interaction (MRCI)
method consists of a
configuration interaction expansion of the
eigenstates of...
- now
standard works in the field.
These methods,
collectively called multireference coupled cluster formalisms, are
versatile and
powerful methods for predicting...
- mort par
Jacques Louis-David :
saint Sébastien révolutionnaire,
miroir multiréférencé de Rome,
Brussels (2005),
available at the KBR, Brussels. Sainte-Fare...
- from
which all singly, doubly, ...
excited determinants are
included (
multireference configuration interaction). MRCI also
gives better correlation of the...
-
provided geometry optimization for
multireference cases. By the same year, the
first internally contracted multireference configuration interaction (IC-MRCI)...
- finite-size
space of determinants. The
resulting wavefunction is of
multireference nature, and is
blessed by
additional properties if
compared to other...
- com****tional
theoretical chemist specialized on
development and
application of
multireference methods for the
study of
molecular excited states. He is the main developer...
- mort par Jacques-Louis David:
saint Sébastien révolutionnaire,
miroir multiréférencé de Rome,
Brussels (2005) -
online on www.art-chitecture.net/publications...
- 200 °C. The chromium–chromium
quintuple bond has been
analyzed with
multireference ab
initio and DFT methods,
which were also used to
elucidate the role...
