- Multi-configurational self-consistent
field (
MCSCF) is a
method in
quantum chemistry used to
generate qualitatively correct reference states of molecules...
-
ground state one
should use the multi-configurational self-consistent
field (
MCSCF)
method because the Hartree–Fock
determinant is
qualitatively wrong and...
-
within lower periodicity. 2
QuanPol is a full
spectrum and
seamless (HF,
MCSCF, GVB, MP2, DFT, TDDFT, CHARMM, AMBER, OPLSAA) QM/MM
package integrated in...
- of
calculating various molecular properties using the Hartree–Fock, MP2,
MCSCF and
coupled cluster theories.
Version 2.0 of
DALTON added support for density...
-
configuration interaction (CI) codes. This
resulted in the
quadratically convergent MCSCF/C****CF code
called MULTI,
which allowed modals to be
optimized a weighted...
- Newton-X, it is used with a
number of quantum-chemical methods,
including MCSCF (Multiconfigurational Self-Consistent Field), MRCI (Multi-Reference Configuration...
-
recovered with good
accuracy by
means of
perturbative evaluations, such as CASPT2 and NEVPT. C****CF Multi-configurational self-consistent
field (
MCSCF) v t e...
-
Density functional theory (DFT), Multi-configurational self-consistent
field (
MCSCF), time-dependent DFT (TDDFT),
configuration interaction (CI),
second order...
-
various functions to do the Hartree–Fock, MP2,
density functional theory,
MCSCF,
coupled cluster theory at non-relativistic
level and 4-component relativistic...
- is
qualitatively wrong. The multi-configurational self-consistent
field (
MCSCF)
method takes account of this
static correlation, but not
dynamical correlation...
