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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. Asthana, A.A. Auer, R.J. Bartlett, U. Benedikt, C. Berger, D.E. Bernholdt, S. Blaschke,
Y.J. Bomble, S. Burger, O. Christiansen, D. Datta, F. Engel, R. Faber, J. Greiner,
M. Heckert, O. Heun, M. Hilgenberg, C. Huber, T.-C. Jagau, D. Jonsson,
J. Jusélius, T. Kirsch, M.-P. Kitsaras, K. Klein, G.M. Kopper, W.J. Lauderdale, F. Lipparini, J. Liu,
T. Metzroth, L.A. Mück, T. Nottoli, D.P. O'Neill, J. Oswald, D.R. Price, E. Prochnow,
C. Puzzarini, K. Ruud, F. Schiffmann, W. Schwalbach, C. Simmons,
S. Stopkowicz, A. Tajti, T. Uhlirova, J. Vázquez, F. Wang, J.D. Watts, P. Yergün, C. Zhang, X. Zheng
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

You might use the following bibtex entry:


	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}sthana, {A}.{A}. {A}uer, {R}.{J}. {B}artlett, {U}. {B}enedikt, {C}. {B}erger,
{D}.{E}. {B}ernholdt, {S}. {B}laschke, {Y}. {J}. {B}omble, {S}. {B}urger, {O}. {C}hristiansen, {D}. {D}atta, {F}. {E}ngel, {R}. {F}aber, {J}. {G}reiner, {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, {M}.-{P}. {K}itsaras, {K}. {K}lein, {G}.{M}. {K}opper, {W}.{J}. {L}auderdale, {F}. {L}ipparini, {J}. {L}iu, {T}. {M}etzroth, {L}.{A}. {M}{\"u}ck,
{D}.{P}. {O}'{N}eill, {T}. {N}ottoli, {J}. {O}swald, {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, {T.} Uhlirova, {J}. {V}{\'a}zquez, {F}. {W}ang, {J}.{D}. {W}atts, {P.} Yerg{\"u}n. {C}. {Z}hang, {X}. {Z}heng,
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}, 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

Cholesky Decomposition

Additivity and basis-set extrapolation schemes

Relativistic effects

Diagonal Born-Oppenheimer corrections

Special topics

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Page last modified on July 24, 2023, at 11:23 AM
CFOUR is partially supported by the U.S. National Science Foundation.