- The
Roothaan equations are a
representation of the Hartree–Fock
equation in a non
orthonormal basis set
which can be of Gaussian-type or Slater-type. It...
-
Philipp Roothaan, SJ (23
November 1785 – 8 May 1853) was a
Dutch Jesuit,
elected twenty-first Superior-General of the
Society of Jesus.
Roothaan was a decisive...
- of
quantum chemistry.
Independently from
Clemens C. J.
Roothaan, Hall
discovered the
Roothaan-Hall equations. Hall was
educated at Queen's University...
- in
principle save com****tional time when the
computer is
solving the
Roothaan–Hall
equations by
converting the
overlap matrix effectively to an identity...
-
Clemens C. J.
Roothaan (August 29, 1918 – June 17, 2019) was a
Dutch physicist and
chemist known for his
development of the self-consistent
field theory...
- missions,
including their schools. In 1836, the
Jesuit superior general, Jan
Roothaan,
authorized the
Maryland provincial superior to
carry out the sale on three...
- years.[clarification needed] His
powerful sermons gave him fame and Jan
Roothaan, the
Superior General,
often asked him to
negotiate on his
behalf the foundation...
-
undertaken at the
initiative of the 19th
century Jesuit Superior General Jan
Roothaan, who
himself published a
translation and
notes from the
original m****cripts...
- most
often formed in com****tional
chemistry when
attempting to
solve the
Roothaan equations for an
atomic or
molecular system. The Fock
matrix is actually...
-
Examples are the
overlap matrix and the Fock
matrix used in
solving the
Roothaan equations to
obtain the
molecular orbitals of the Hartree–Fock method....
