D.A. Matthews, L. Cheng, M.E. Harding, F. Lipparini, S. Stopkowicz, T.-C. Jagau, P. G. Szalay, J. Gauss, and J.F. Stanton
Coupled-Cluster Techniques for Computational Chemistry: the CFOUR Program Package
J. Chem. Phys. 152, 214108 (2020)
CFOUR, Coupled-Cluster techniques for Computational Chemistry,
a quantum-chemical program package by
J.F. Stanton, J. Gauss, L. Cheng, M.E. Harding, D.A. Matthews, P.G. Szalay
with contributions from
A.A. Auer, R.J. Bartlett, U. Benedikt, C. Berger, D.E. Bernholdt, Y.J. Bomble,
O. Christiansen, F. Engel, R. Faber, M. Heckert, O. Heun, M. Hilgenberg,
C. Huber, T.-C. Jagau, D. Jonsson, J. Jusélius, T. Kirsch, K. Klein,
W.J. Lauderdale, F. Lipparini, T. Metzroth, L.A. Mück, D.P. O'Neill,
D.R. Price, E. Prochnow, C. Puzzarini, K. Ruud, F. Schiffmann, W. Schwalbach,
C. Simmons, S. Stopkowicz, A. Tajti, J. Vázquez, F. Wang, J.D. Watts
and the integral packages
MOLECULE (J. Almlöf and P.R. Taylor),
PROPS (P.R. Taylor),
ABACUS (T. Helgaker, H.J. Aa. Jensen, P. Jørgensen, and J. Olsen),
and ECP routines by A. V. Mitin and C. van Wüllen.
For the current version, see http://www.cfour.de.
You might use the following bibtex entry:
@misc{cfour,
Author = {J. F. Stanton and J. Gauss and L. Cheng and M. E. Harding and D. A. Matthews and P. G. Szalay},
Note = {{W}ith contributions from {A}.{A}. {A}uer, {R}.{J}. {B}artlett, {U}. {B}enedikt, {C}. {B}erger,
{D}.{E}. {B}ernholdt, {Y}.{J}. {B}omble, {O}. {C}hristiansen, {F}. Engel, {R}. Faber, {M}. {H}eckert,
{O}. {H}eun, {M}. Hilgenberg, {C}. {H}uber, {T}.-{C}. {J}agau, {D}. {J}onsson, {J}. {J}us{\'e}lius,
{T}. Kirsch, {K}. {K}lein, {W}.{J}. {L}auderdale, {F}. {L}ipparini, {T}. {M}etzroth, {L}.{A}. {M}{\"u}ck,
{D}.{P}. {O}'{N}eill, {D}.{R}. {P}rice, {E}. {P}rochnow, {C}. {P}uzzarini, {K}. {R}uud, {F}. {S}chiffmann,
{W}. {S}chwalbach, {C}. {S}immons, {S}. {S}topkowicz, {A}. {T}ajti, {J}. {V}{\'a}zquez, {F}. {W}ang, {J}.{D}. {W}atts
and the integral packages {MOLECULE} ({J}. {A}lml{\"o}f and {P}.{R}. {T}aylor), {PROPS} ({P}.{R}. {T}aylor),
{ABACUS} ({T}. {H}elgaker, {H}.{J}. {A}a. {J}ensen, {P}. {J}{\o}rgensen, and {J}. {O}lsen),
and {ECP} routines by {A}. {V}. {M}itin and {C}. van {W}{\"u}llen. {F}or the current version, see http://www.cfour.de.},
Title = {{CFOUR, Coupled-Cluster techniques for Computational Chemistry, a quantum-chemical program package}}}
Parallel version of CFOUR
M.E. Harding, T. Metzroth, J. Gauss, and A.A. Auer,
Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives
J. Chem. Theor. Comp. 4, 64-74 (2008)
Quantum chemical methods
Basis sets
Analytic energy derivatives
Calculation of molecular properties
EOM and CC-LR methods for excited, ionized, and electron-attached states
Additivity and basis-set extrapolation schemes
Relativistic effects
Diagonal Born-Oppenheimer corrections
Special topics
CFOUR is partially supported by the U.S. National Science Foundation.