Sorry
ссылка действительно не работает, по причине обновления сайта
кидаю новую
http://www.muctr.edu.ru/~quant/konspekt_atom.htm
там в материалах по квантовой химии молукулы можно найти сравнение результатов рассчетов различными методами и в разных базисах с экспериментом... Насчет Gamess вы не правы - есть версия Gamess для Win32 работает через Cygwin и называется WinGamess, она в отличие от версии Гарновского содержит все последние навовведения в комплекс, но работает чуть медленнее. В ней кластеры есть
цитирую help:
CCTYP chooses a Coupled-Cluster (CC) calculation for the ground state
and, optionally, Equation of Motion Coupled-Cluster (EOMCC) computation
for excited states, both performed after SCF, available for SCFTYP=RHF.
See also the $CCINP and $EOMINP groups.
= LCCD perform a coupled-cluster calculation using the linearized coupled-cluster method with double excitations.
= CCD perform a CC calculation using the coupled-cluster method with double excitations.
= CCSD perform a CC calculation using the coupled-cluster method with single and double excitations.
= CCSD(T) in addition to the CCSD run, the non-iterative triples corrections are calculated to give the standard CCSD[T] and CCSD(T) energies.
= R-CC in addition to standard CCSD, CCSD[T], and CCSD(T) calculations, renormalized R-CCSD[T] and R-CCSD(T) calculations are performed. The cost of the renormalized calculations equals standard CCSD(T).
= CR-CC in addition to CCSD, CCSD[T], CCSD(T), R-CCSD[T], and R-CCSD(T) calculations, the completely renormalized CR-CCSD[T] and CR-CCSD(T) enegies are computed. The cost of CR-CCSD[T] and CR-CCSD(T)
calculations, in their noniterative triples corrections portion, is twice the standard [T] and (T) corrections.
= EOM-CCSD in addition to the CCSD run, excited states are calculated using the equation of motion coupled-cluster method with singles and doubles.
= CR-EOM in addition to the CCSD and EOMCCSD runs, the noniterative triples corrections to CCSD ground-state and EOMCCSD excited-state energies are calculated using the completely renormalized CR-EOMCCSD(T) approaches.
The cost of CR-EOMCCSD(T) calculations per single electronic state, in their
noniterative triples corrections part, is twice the cost of the standard (T)
corrections for the ground state.
The most reasonable choices are CCSD, CCSD(T), or CR-CC for
the ground state and EOM-CCSD or CR-EOM for excited states.
Input Description $CONTRL 2-8
Analytic gradients are not available, so use CCTYP only
for RUNTYP=ENERGY, TRUDGE, SURFACE, or maybe FFIELD.
Any publication describing the results of CC calculations
obtained using GAMESS should give reference to
P. Piecuch, S.A. Kucharski, K. Kowalski, and M. Musial,
Comput.Phys. Commun., 149, 71-96, 2002
Any publication describing the results of ground and/or
excited-state EOMCC or CR-EOMCCSD(T) calculations obtained
using GAMESS must reference the above paper as well as:
K. Kowalski and P. Piecuch,
J. Chem. Phys. 120, 1715-1738 (2004)
K. Kowalski, P. Piecuch, M. Wloch, S.A. Kucharski,
M. Musial, and M.W. Schmidt, in preparation.
For more information about the various Coupled Cluster
methods, see Section 4, 'Further Information'.
Так что все там есть
)
