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);

Zoltán  Rolik:

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

József  Csontos:

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

Péter  Nagy:

local correlation methods and embedding approaches (drpa)

Gyula  Samu:

density-fitting integrals (integ)

Dávid  Mester:

excited-state approaches (cis), bond functions (integ)

József Csóka:

quadratic self-consistent field algorithms (scf)

István  Ladjánszki:

Hartree–Fock self-consistent field code (scf)

Lóránt  Szegedy:

coupled-cluster singles and doubles code (ccsd)

Bence  Ladóczki:

four-center atomic orbital integral code (integ)

Klára  Petrov:

orbital relaxation contribution to gradients for density fitting methods, density fitting MP2 gradient (prop)

Máté  Farkas:

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

Bence  Hégely:

QM/MM and embedding approaches (qmmod)

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