3 Authors

The main authors of the Mrcc code and their major contributions are as follows.

Mihály  Kállay:

general design; driver program (dmrcc); input analyzer (minp); automated, string-based many-body code (goldstone, xmrcc, mrcc); domain construction for local correlation calculations (mulli); particular integral evaluation algorithms (integ); direct and density-fitting (DF) Hartree–Fock (HF) algorithms, DFT algorithms (scf); density-fitting MP2 and RPA algorithms (drpa); explicitly correlated models (mp2f12)

Péter R.  Nagy:

local correlation methods and multi-level approaches (drpa); closed-shell coupled-cluster singles and doubles with perturbative triples [CCSD(T)] code (ccsd); parallelization of CCSD(T)

Dávid  Mester:

excited-state approaches (cis), range-separated double hybrid functionals (dft), density-based basis-set corrections (dft), bond functions (integ)

László  Gyevi-Nagy:

closed-shell CCSD(T) code (ccsd); parallelization of CCSD(T)

József  Csóka:

quadratic and multi-configurational self-consistent field algorithms, reduced-cost SCF algorithms (scf); analytic gradients for local density fitting SCF and Huzinaga-equation-based embedding (prop)

P.  Bernát  Szabó:

open-shell CCSD(T) code (uccsd), open-shell local correlation approaches (drpa)

Zoltán  Rolik:

integral transformation and orbital optimization code (ovirt); domain construction for local correlation calculations (mulli)

Gyula  Samu:

density-fitting integrals (integ)

Bence  Hégely:

QM/MM and embedding approaches (qmmod)

Bence  Ladóczki:

four-center atomic orbital integral code (integ), parallelization of explicitly correlated MP2 and CCSD(T) theories (mp2f12)

Klára  Petrov:

orbital relaxation contribution to gradients for density-fitting methods, density-fitting MP2 gradient, natural auxiliary function (NAF) MP2 gradient (prop)

József  Csontos:

installation script (build.mrcc), geometry optimization, basis set optimization, the Mrcc homepage

Ádám  Ganyecz:

solvation models

István  Ladjánszki:

Hartree–Fock self-consistent field code (scf)

Lóránt  Szegedy:

closed-shell CCSD(T) code (ccsd)

Máté  Farkas:

orbital relaxation contribution to gradients for coupled-cluster methods (prop)

Pál  D.  Mezei:

double hybrid and van der Waals density functionals (dft)

Réka  A.  Horváth:

explicitly correlated models (mp2f12)

Balázs  D.  Lőrincz:

non-atom-centered basis sets (integ)

In addition, Igor Gerasimov, Bence Kornis, Levente Dojcsák, Huliyar S. Nataraj, and Sanghamitra Das have also contributed to the development of the Mrcc code.