References and citing

Citing ferric

If you publish a number computed with ferric, cite three things:

  1. The software. The repository carries a CITATION.cff, which GitHub turns into a "Cite this repository" entry:

    Goldey, M. ferric: a Rust-native quantum chemistry engine. https://github.com/mgoldey/ferric. Licensed MIT OR Apache-2.0.

    Give the commit hash you ran; the crates are at version 0.1.0 and there are no tagged releases yet.

  2. The libraries every calculation goes through.

    • libint2 (all Gaussian integrals): E. F. Valeev, Libint: a library for the evaluation of molecular integrals of many-body operators over Gaussian functions, https://github.com/evaleev/libint. Cite the version you built against (ferric builds on libint 2.7+).
    • libxc (every DFT functional): S. Lehtola, C. Steigemann, M. J. T. Oliveira & M. A. L. Marques, SoftwareX 7, 1 (2018), doi:10.1016/j.softx.2017.11.002. Only needed if you ran a DFT functional or a DFT reference.

  3. The method papers for what you ran, from the list below. Each method page also ends with a short Cite line naming the entries it relies on.

Methods implemented in ferric

Entries are limited to methods the code implements, and most are the references the source code itself cites.

SCF, convergence and integrals

  • Szabo & Ostlund, Modern Quantum Chemistry (Dover, 1996)
  • Pulay, Chem. Phys. Lett. 73, 393 (1980): DIIS
  • Kudin, Scuseria & Cancès, J. Chem. Phys. 116, 8255 (2002): EDIIS
  • Gilbert, Besley & Gill, J. Phys. Chem. A 112, 13164 (2008): maximum overlap method (MOM)
  • Ochsenfeld, White & Head-Gordon, J. Chem. Phys. 109, 1663 (1998): LinK exchange
  • Maurer, Lambrecht & Ochsenfeld, J. Chem. Phys. 136, 144107 (2012): QQR screening
  • Thompson & Ochsenfeld, J. Chem. Phys. 147, 144101 (2017): CSB and CSAM integral screening
  • White & Head-Gordon, J. Chem. Phys. 101, 6593 (1994): continuous fast multipole method
  • Neese, Wennmohs, Hansen & Becker, Chem. Phys. 356, 98 (2009): COSX seminumerical exchange
  • Izsák & Neese, J. Chem. Phys. 135, 144105 (2011): COSX overlap fitting
  • Weigend, Phys. Chem. Chem. Phys. 4, 4285 (2002): RI-JK (fully direct RI-HF) and its auxiliary sets
  • Dunlap, J. Mol. Struct. (THEOCHEM) 529, 37 (2000): robust density fitting

DFT, grids and dispersion corrections

  • Becke, J. Chem. Phys. 88, 2547 (1988): multicentre integration (Becke partitioning)
  • Treutler & Ahlrichs, J. Chem. Phys. 102, 346 (1995): radial grids (M4 mapping)
  • Lebedev & Laikov, Dokl. Math. 59, 477 (1999): angular grids
  • Perdew, Burke & Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996): PBE
  • Becke, J. Chem. Phys. 98, 5648 (1993); Stephens, Devlin, Chabalowski & Frisch, J. Phys. Chem. 98, 11623 (1994): B3LYP
  • Vydrov & Van Voorhis, J. Chem. Phys. 133, 244103 (2010): VV10 nonlocal correlation
  • Mardirossian & Head-Gordon, Phys. Chem. Chem. Phys. 16, 9904 (2014): ωB97X-V
  • Sun, Ruzsinszky & Perdew, Phys. Rev. Lett. 115, 036402 (2015): SCAN
  • Furness, Kaplan, Ning, Perdew & Sun, J. Phys. Chem. Lett. 11, 8208 (2020): r2SCAN
  • Grimme, Antony, Ehrlich & Krieg, J. Chem. Phys. 132, 154104 (2010): DFT-D3
  • Grimme, Ehrlich & Goerigk, J. Comput. Chem. 32, 1456 (2011): Becke–Johnson damping for D3
  • Tkatchenko & Scheffler, Phys. Rev. Lett. 102, 073005 (2009): TS dispersion and free-atom reference data
  • Gould & Bučko, J. Chem. Theory Comput. 12, 3603 (2016): free-atom reference data for Z = 19–54 (all but Pd)
  • Jerabek, Schwerdtfeger & Nagle, Phys. Rev. A 98, 012508 (2018): free-atom Pd polarizability (26.14 a.u., closed-shell 4d¹⁰)
  • Gobre, PhD thesis, TU Berlin (2016), Table A.1: free-atom Pd C6 (157.5 a.u., the TS value used by libMBD) and the free-atom vdW radii R_vdW (Z = 1–54) used by MBD@rsSCS
  • Tkatchenko, DiStasio, Car & Scheffler, Phys. Rev. Lett. 108, 236402 (2012): many-body dispersion (MBD)
  • Ambrosetti, Reilly, DiStasio & Tkatchenko, J. Chem. Phys. 140, 18A508 (2014): MBD@rsSCS (range-separated screening; β for PBE, PBE0, HSE06)

Solvation and embedding

  • Cancès, Mennucci & Tomasi, J. Chem. Phys. 107, 3032 (1997): IEF-PCM
  • Klamt & Schüürmann, J. Chem. Soc., Perkin Trans. 2, 799 (1993): COSMO
  • Lin & Truhlar, J. Phys. Chem. A 109, 3991 (2005): redistributed-charge QM/MM boundary schemes

Geometry, frequencies and reaction paths

  • Pulay & Fogarasi, J. Chem. Phys. 96, 2856 (1992): redundant internal coordinates
  • Banerjee, Adams, Simons & Shepard, J. Phys. Chem. 89, 52 (1985): P-RFO saddle search
  • Bofill, J. Comput. Chem. 15, 1 (1994): Hessian update for saddle searches

Charges and properties

  • Breneman & Wiberg, J. Comput. Chem. 11, 361 (1990): CHELPG
  • Bayly, Cieplak, Cornell & Kollman, J. Phys. Chem. 97, 10269 (1993): RESP
  • Foster & Boys, Rev. Mod. Phys. 32, 300 (1960): Boys localization

MP2 family

  • Weigend, Häser, Patzelt & Ahlrichs, Chem. Phys. Lett. 294, 143 (1998): RI-MP2 auxiliary basis sets
  • Grimme, J. Chem. Phys. 118, 9095 (2003): SCS-MP2
  • Jung, Lochan, Dutoi & Head-Gordon, J. Chem. Phys. 121, 9793 (2004): SOS-MP2
  • Häser & Almlöf, J. Chem. Phys. 96, 489 (1992): Laplace-transform MP2
  • Takatsuka, Ten-no & Hackbusch, J. Chem. Phys. 129, 044112 (2008): minimax Laplace quadrature
  • Lochan & Head-Gordon, J. Chem. Phys. 126, 164101 (2007): orbital-optimized (opposite-spin) MP2
  • Bozkaya, Turney, Yamaguchi, Schaefer & Sherrill, J. Chem. Phys. 135, 104103 (2011): orbital-optimized MP2 algorithm
  • Lee & Head-Gordon, J. Chem. Theory Comput. 14, 5203 (2018): κ-regularized MP2
  • Dutoi & Head-Gordon, J. Phys. Chem. A 112, 2110 (2008): the terfc attenuator
  • Goldey & Head-Gordon, J. Phys. Chem. Lett. 3, 3592 (2012): attenuated MP2 (erfc, aug-cc-pVDZ)
  • Goldey, Dutoi & Head-Gordon, Phys. Chem. Chem. Phys. 15, 15869 (2013): attenuated MP2 in aug-cc-pVTZ (terfc)
  • Goldey & Head-Gordon, J. Phys. Chem. B 118, 6519 (2014): SCS-MP2(2terfc), separate attenuation of the two spin components
  • Goldey, Belzunces & Head-Gordon, J. Chem. Theory Comput. 11, 4159 (2015): MP2-V
  • Wang, Aldossary, Shi, Liu, Li & Head-Gordon, J. Chem. Theory Comput. 19, 7577 (2023): single-threshold local MP2 (the "WSHG23" scheme in the code)

Coupled cluster

  • Scuseria, Janssen & Schaefer, J. Chem. Phys. 89, 7382 (1988): CCSD
  • Hirata, Podeszwa, Tobita & Bartlett, J. Chem. Phys. 120, 2581 (2004): spin-adapted closed-shell CCSD equations
  • Raghavachari, Trucks, Pople & Head-Gordon, Chem. Phys. Lett. 157, 479 (1989): CCSD(T)
  • Rendell, Lee & Komornicki, Chem. Phys. Lett. 178, 462 (1991): closed-shell (T) algorithm
  • Carter-Fenk, J. Phys. Chem. A 129, 7251 (2025): LinLCCD(hh)
  • Ransford & Carter-Fenk, Phys. Chem. Chem. Phys. 28, 14428 (2026): ωB97X-L-V
  • Bartlett & Musiał, Rev. Mod. Phys. 79, 291 (2007): coupled-cluster theory (review)

Double hybrids

  • Grimme, J. Chem. Phys. 124, 034108 (2006): B2PLYP
  • Kozuch & Martin, Phys. Chem. Chem. Phys. 13, 20104 (2011): DSD-PBEP86

RPA, GW and excited states

  • Wilson, Gygi & Galli, Phys. Rev. B 78, 113303 (2008): iterative dielectric eigenpotentials (PDEP)
  • Eshuis, Yarkony & Furche, J. Chem. Phys. 132, 234114 (2010): RI-RPA and its frequency quadrature
  • Kaltak, Klimeš & Kresse, J. Chem. Theory Comput. 10, 2498 (2014): minimax imaginary-frequency grids
  • Hedin, Phys. Rev. 139, A796 (1965): the GW approximation
  • van Setten et al., J. Chem. Theory Comput. 11, 5665 (2015): GW100 benchmark (the MOLGW reference values)
  • Dreuw & Head-Gordon, Chem. Rev. 105, 4009 (2005): TDDFT and CIS (review)

Constrained DFT

  • Wu & Van Voorhis, J. Chem. Phys. 125, 164105 (2006): electron-transfer couplings from constrained DFT

Background on MP2's dispersion error

Not implemented in ferric; cited on Electronic response:

  • Cybulski & Lytle, J. Chem. Phys. 127, 141102 (2007)
  • Heßelmann, J. Chem. Phys. 128, 144112 (2008)
  • Pitoňák & Heßelmann, J. Chem. Theory Comput. 6, 168 (2010)

Software dependencies

License

Dual-licensed under either

at your option.