qmcpack/docs/bibs/additional_tools.bib

@article{schmidt93,
  author    = {Schmidt, Michael W. and Baldridge, Kim K. and Boatz, Jerry A. and Elbert, Steven T. and Gordon, Mark S. and Jensen, Jan H. and Koseki, Shiro and Matsunaga, Nikita and Nguyen, Kiet A. and Su, Shujun and Windus, Theresa L. and Dupuis, Michel and Montgomery, John A.},
  journal   = {Journal of Computational Chemistry},
  title     = {General atomic and molecular electronic structure system},
  year      = {1993},
  issn      = {1096-987X},
  number    = {11},
  pages     = {1347--1363},
  volume    = {14},
  doi       = {10.1002/jcc.540141112}
}

@article{Sun2018,
  author    = {Sun, Qiming and Berkelbach, Timothy C. and Blunt, Nick S. and Booth, George H. and Guo, Sheng and Li, Zhendong and Liu, Junzi and McClain, James D. and Sayfutyarova, Elvira R. and Sharma, Sandeep and Wouters, Sebastian and Chan, Garnet Kin-Lic},
  journal   = {Wiley Interdisciplinary Reviews: Computational Molecular Science},
  title     = {PySCF: the Python-based simulations of chemistry framework},
  year      = {2018},
  issn      = {1759-0884},
  number    = {1},
  pages     = {n/a--n/a},
  volume    = {8},
  doi       = {10.1002/wcms.1340}
}

@article{QP2,
  author = {Garniron, Yann and Applencourt, Thomas and Gasperich, Kevin and Benali, Anouar and Ferté, Anthony and Paquier, Julien and Pradines, Barthélémy and Assaraf, Roland and Reinhardt, Peter and Toulouse, Julien and Barbaresco, Pierrette and Renon, Nicolas and David, Grégoire and Malrieu, Jean-Paul and Véril, Mickaël and Caffarel, Michel and Loos, Pierre-François and Giner, Emmanuel and Scemama, Anthony},
  title     = {Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs},
  journal   = {Journal of Chemical Theory and Computation},
  volume    = {15},
  number    = {6},
  pages     = {3591-3609},
  year      = {2019},
  doi       = {10.1021/acs.jctc.9b00176}
}

@article{Ma2005,
  author  = {A. Ma and M. D. Towler and N. D. Drummond and R. J. Needs},
  journal = {The Journal of Chemical Physics},
  title   = {Scheme for adding electron--nucleus cusps to Gaussian orbitals},
  year    = {2005},
  number  = {22},
  pages   = {224322},
  volume  = {122},
  doi     = {10.1063/1.1940588}
}

@article{Burkatzki07,
  author  = {Burkatzki, M. and Filippi, C. and Dolg, M.},
  journal = {The Journal of Chemical Physics},
  title   = {Energy-consistent pseudopotentials for quantum Monte Carlo calculations},
  year    = {2007},
  number  = {23},
  pages   = {-},
  volume  = {126},
  doi     = {10.1063/1.2741534}
}

@article{Burkatzki08,
  author  = {Burkatzki, M. and Filippi, Claudia and Dolg, M.},
  journal = {The Journal of Chemical Physics},
  title   = {Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations},
  year    = {2008},
  number  = {16},
  pages   = {-},
  volume  = {129},
  doi     = {10.1063/1.2987872}
}

@article{NWCHEM,
  author  = {Apr\'a,E.  and Bylaska,E. J.  and de Jong,W. A.  and Govind,N.  and Kowalski,K.  and Straatsma,T. P.  and Valiev,M.  and van Dam,H. J. J.  and Alexeev,Y.  and Anchell,J.  and Anisimov,V.  and Aquino,F. W.  and Atta-Fynn,R.  and Autschbach,J.  and Bauman,N. P.  and Becca,J. C.  and Bernholdt,D. E.  and Bhaskaran-Nair,K.  and Bogatko,S.  and Borowski,P.  and Boschen,J.  and Brabec,J.  and Bruner,A.  and Cauët,E.  and Chen,Y.  and Chuev,G. N.  and Cramer,C. J.  and Daily,J.  and Deegan,M. J. O.  and Dunning,T. H.  and Dupuis,M.  and Dyall,K. G.  and Fann,G. I.  and Fischer,S. A.  and Fonari,A.  and Früchtl,H.  and Gagliardi,L.  and Garza,J.  and Gawande,N.  and Ghosh,S.  and Glaesemann,K.  and Götz,A. W.  and Hammond,J.  and Helms,V.  and Hermes,E. D.  and Hirao,K.  and Hirata,S.  and Jacquelin,M.  and Jensen,L.  and Johnson,B. G.  and Jónsson,H.  and Kendall,R. A.  and Klemm,M.  and Kobayashi,R.  and Konkov,V.  and Krishnamoorthy,S.  and Krishnan,M.  and Lin,Z.  and Lins,R. D.  and Littlefield,R. J.  and Logsdail,A. J.  and Lopata,K.  and Ma,W.  and Marenich,A. V.  and Martin del Campo,J.  and Mejia-Rodriguez,D.  and Moore,J. E.  and Mullin,J. M.  and Nakajima,T.  and Nascimento,D. R.  and Nichols,J. A.  and Nichols,P. J.  and Nieplocha,J.  and Otero-de-la-Roza,A.  and Palmer,B.  and Panyala,A.  and Pirojsirikul,T.  and Peng,B.  and Peverati,R.  and Pittner,J.  and Pollack,L.  and Richard,R. M.  and Sadayappan,P.  and Schatz,G. C.  and Shelton,W. A.  and Silverstein,D. W.  and Smith,D. M. A.  and Soares,T. A.  and Song,D.  and Swart,M.  and Taylor,H. L.  and Thomas,G. S.  and Tipparaju,V.  and Truhlar,D. G.  and Tsemekhman,K.  and Van Voorhis,T.  and Vázquez-Mayagoitia,Á.  and Verma,P.  and Villa,O.  and Vishnu,A.  and Vogiatzis,K. D.  and Wang,D.  and Weare,J. H.  and Williamson,M. J.  and Windus,T. L.  and Woliński,K.  and Wong,A. T.  and Wu,Q.  and Yang,C.  and Yu,Q.  and Zacharias,M.  and Zhang,Z.  and Zhao,Y.  and Harrison,R. J. },
  title    = {NWChem: Past, present, and future},
  journal  = {The Journal of Chemical Physics},
  volume   = {152},
  number   = {18},
  pages    = {184102},
  year     = {2020},
  doi      = {10.1063/5.0004997}
}

@article{TURBOMOLE,
  author   = {Furche, Filipp and Ahlrichs, Reinhart and Hättig, Christof and Klopper, Wim and Sierka, Marek and Weigend, Florian},
  title    = {Turbomole},
  journal  = {WIREs Computational Molecular Science},
  volume   = {4},
  number   = {2},
  pages    = {91-100},
  doi      = {10.1002/wcms.1162},
  year     = {2014}
}

@article{PSI4,
  author   = {Turney, Justin M. and Simmonett, Andrew C. and Parrish, Robert M. and Hohenstein, Edward G. and Evangelista, Francesco A. and Fermann, Justin T. and Mintz, Benjamin J. and Burns, Lori A. and Wilke, Jeremiah J. and Abrams, Micah L. and Russ, Nicholas J. and Leininger, Matthew L. and Janssen, Curtis L. and Seidl, Edward T. and Allen, Wesley D. and Schaefer, Henry F. and King, Rollin A. and Valeev, Edward F. and Sherrill, C. David and Crawford, T. Daniel},
  title    = {Psi4: an open-source ab initio electronic structure program},
  journal  = {WIREs Computational Molecular Science},
  volume   = {2},
  number   = {4},
  pages    = {556-565},
  doi      = {10.1002/wcms.93},
  year     = {2012}
}

@article{CFOUR,
  author = {Matthews,Devin A.  and Cheng,Lan  and Harding,Michael E.  and Lipparini,Filippo  and Stopkowicz,Stella  and Jagau,Thomas-C.  and Szalay,Péter G.  and Gauss,Jürgen  and Stanton,John F. },
  title = {Coupled-cluster techniques for computational chemistry: The CFOUR program package},
  journal = {The Journal of Chemical Physics},
  volume = {152},
  number = {21},
  pages = {214108},
  year = {2020},
  doi = {10.1063/5.0004837}
}

@article{ORCA,
author = {Neese, Frank},
title = {Software update: the ORCA program system, version 4.0},
journal = {WIREs Computational Molecular Science},
volume = {8},
number = {1},
pages = {e1327},
doi = {10.1002/wcms.1327},
year = {2018}
}

@article{DALTON2016,
author={K\k{e}stutis Aidas and Celestino Angeli and Keld L. Bak and Vebj\o{}rn Bakken and Radovan Bast and
Linus Boman and Ove Christiansen and Renzo Cimiraglia and Sonia Coriani and 
P\aa{}l Dahle and Erik K. Dalskov and Ulf Ekstr\"{o}m and Thomas Enevoldsen and 
Janus J. Eriksen and Patrick Ettenhuber and Berta Fern\'{a}ndez and 
Lara Ferrighi and Heike Fliegl and Luca Frediani and Kasper Hald and 
Asger Halkier and Christof H\"{a}ttig and Hanne Heiberg and 
Trygve Helgaker and Alf Christian Hennum and Hinne Hettema and 
Eirik Hjerten\ae{}s and Stinne H\o{}st and Ida-Marie H\o{}yvik and 
Maria Francesca Iozzi and Branislav Jans\'{i}k and Hans J\o{}rgen {\relax Aa}.~Jensen and 
Dan Jonsson and Poul J\o{}rgensen and Joanna Kauczor and 
Sheela Kirpekar and Thomas Kj\ae{}rgaard and Wim Klopper and 
Stefan Knecht and Rika Kobayashi and Henrik Koch and Jacob Kongsted and 
Andreas Krapp and Kasper Kristensen and Andrea Ligabue and 
Ola B Lutn\ae{}s and Juan I. Melo and Kurt V. Mikkelsen and Rolf H. Myhre and 
Christian Neiss and Christian B. Nielsen and Patrick Norman and 
Jeppe Olsen and J\'{o}gvan Magnus H. Olsen and Anders Osted and 
Martin J. Packer and Filip Pawlowski and Thomas B. Pedersen and 
Patricio F. Provasi and Simen Reine and Zilvinas Rinkevicius and 
Torgeir A. Ruden and Kenneth Ruud and Vladimir V. Rybkin and 
Pawel Sa\l{}ek and Claire C. M. Samson and Alfredo S\'{a}nchez de Mer\'{a}s and 
Trond Saue and Stephan P. A. Sauer and Bernd Schimmelpfennig and 
Kristian Sneskov and Arnfinn H. Steindal and Kristian O. Sylvester-Hvid and 
Peter R. Taylor and Andrew M. Teale and Erik I. Tellgren and 
David P. Tew and Andreas J. Thorvaldsen and Lea Th\o{}gersen and 
Olav Vahtras and Mark A. Watson and David J. D. Wilson and 
Marcin Ziolkowski and Hans \AA{}gren},
title={{The Dalton quantum chemistry program system}},
journal={WIREs Comput.~Mol.~Sci.},
    year = {2014},
    volume = {4},
    pages = {269--284},
    number = {3},
    doi = {10.1002/wcms.1172}
}


@article{MOLPRO,
author = {Werner, Hans-Joachim and Knowles, Peter J. and Knizia, Gerald and Manby, Frederick R. and Schütz, Martin},
title = {Molpro: a general-purpose quantum chemistry program package},
journal = {WIREs Computational Molecular Science},
volume = {2},
number = {2},
pages = {242-253},
doi = {10.1002/wcms.82},
year = {2012}
}

@article{QCHEM,
  author = {Yihan Shao and Zhengting Gan and Evgeny Epifanovsky and Andrew T.B. Gilbert and Michael Wormit and Joerg Kussmann and Adrian W. Lange and Andrew Behn and Jia Deng and Xintian Feng and Debashree Ghosh and Matthew Goldey and Paul R. Horn and Leif D. Jacobson and Ilya Kaliman and Rustam Z. Khaliullin and Tomasz Kuś and Arie Landau and Jie Liu and Emil I. Proynov and Young Min Rhee and Ryan M. Richard and Mary A. Rohrdanz and Ryan P. Steele and Eric J. Sundstrom and H. Lee Woodcock III and Paul M. Zimmerman and Dmitry Zuev and Ben Albrecht and Ethan Alguire and Brian Austin and Gregory J. O. Beran and Yves A. Bernard and Eric Berquist and Kai Brandhorst and Ksenia B. Bravaya and Shawn T. Brown and David Casanova and Chun-Min Chang and Yunqing Chen and Siu Hung Chien and Kristina D. Closser and Deborah L. Crittenden and Michael Diedenhofen and Robert A. DiStasio Jr. and Hainam Do and Anthony D. Dutoi and Richard G. Edgar and Shervin Fatehi and Laszlo Fusti-Molnar and An Ghysels and Anna Golubeva-Zadorozhnaya and Joseph Gomes and Magnus W.D. Hanson-Heine and Philipp H.P. Harbach and Andreas W. Hauser and Edward G. Hohenstein and Zachary C. Holden and Thomas-C. Jagau and Hyunjun Ji and Benjamin Kaduk and Kirill Khistyaev and Jaehoon Kim and Jihan Kim and Rollin A. King and Phil Klunzinger and Dmytro Kosenkov and Tim Kowalczyk and Caroline M. Krauter and Ka Un Lao and Adèle D. Laurent and Keith V. Lawler and Sergey V. Levchenko and Ching Yeh Lin and Fenglai Liu and Ester Livshits and Rohini C. Lochan and Arne Luenser and Prashant Manohar and Samuel F. Manzer and Shan-Ping Mao and Narbe Mardirossian and Aleksandr V. Marenich and Simon A. Maurer and Nicholas J. Mayhall and Eric Neuscamman and C. Melania Oana and Roberto Olivares-Amaya and Darragh P. O’Neill and John A. Parkhill and Trilisa M. Perrine and Roberto Peverati and Alexander Prociuk and Dirk R. Rehn and Edina Rosta and Nicholas J. Russ and Shaama M. Sharada and Sandeep Sharma and David W. Small and Alexander Sodt and Tamar Stein and David Stück and Yu-Chuan Su and Alex J.W. Thom and Takashi Tsuchimochi and Vitalii Vanovschi and Leslie Vogt and Oleg Vydrov and Tao Wang and Mark A. Watson and Jan Wenzel and Alec White and Christopher F. Williams and Jun Yang and Sina Yeganeh and Shane R. Yost and Zhi-Qiang You and Igor Ying Zhang and Xing Zhang and Yan Zhao and Bernard R. Brooks and Garnet K.L. Chan and Daniel M. Chipman and Christopher J. Cramer and William A. Goddard III and Mark S. Gordon and Warren J. Hehre and Andreas Klamt and Henry F. Schaefer III and Michael W. Schmidt and C. David Sherrill and Donald G. Truhlar and Arieh Warshel and Xin Xu and Alán Aspuru-Guzik and Roi Baer and Alexis T. Bell and Nicholas A. Besley and Jeng-Da Chai and Andreas Dreuw and Barry D. Dunietz and Thomas R. Furlani and Steven R. Gwaltney and Chao-Ping Hsu and Yousung Jung and Jing Kong and Daniel S. Lambrecht and WanZhen Liang and Christian Ochsenfeld and Vitaly A. Rassolov and Lyudmila V. Slipchenko and Joseph E. Subotnik and Troy Van Voorhis and John M. Herbert and Anna I. Krylov and Peter M.W. Gill and Martin Head-Gordon},
  title = {Advances in molecular quantum chemistry contained in the Q-Chem 4 program package},
  journal = {Molecular Physics},
  volume = {113},
  number = {2},
  pages = {184-215},
  year  = {2015},
  doi = {10.1080/00268976.2014.952696}
}

@Misc{DIRAC,
      note = "{DIRAC}, a relativistic ab initio electronic structure program,
      Release {DIRAC19} (2019),
      written by A.~S.~P.~Gomes, T.~Saue, L.~Visscher, H.~J.~{\relax Aa}.~Jensen, and R.~Bast, 
      with contributions from I.~A.~Aucar, V.~Bakken, K.~G.~Dyall, S.~Dubillard, U.~Ekstr{\"o}m, 
      E.~Eliav, T.~Enevoldsen, E.~Fa{\ss}hauer, T.~Fleig, O.~Fossgaard, L.~Halbert, 
      E.~D.~Hedeg{\aa}rd, B.~Heimlich--Paris, T.~Helgaker, J.~Henriksson, M.~Ilia{\v{s}},  
      Ch.~R.~Jacob, S.~Knecht, S.~Komorovsk{\'y}, O.~Kullie, J.~K.~L{\ae}rdahl, C.~V.~Larsen, 
      Y.~S.~Lee, H.~S.~Nataraj, M.~K.~Nayak, P.~Norman, G.~Olejniczak, J.~Olsen, J.~M.~H.~Olsen,
      Y.~C.~Park, J.~K.~Pedersen, M.~Pernpointner, R.~di~Remigio, K.~Ruud, P.~Sa{\l}ek, 
      B.~Schimmelpfennig, B.~Senjean, A.~Shee, J.~Sikkema, A.~J.~Thorvaldsen, J.~Thyssen, 
      J.~van~Stralen, M.~L.~Vidal, S.~Villaume, O.~Visser, T.~Winther, and S.~Yamamoto 
      (available at \url{http://dx.doi.org/10.5281/zenodo.3572669}, 
      see also  \url{http://www.diracprogram.org})"}

@Misc{RMG,
      note = "{RMG}, a real space multigrid DFT code, \url{https://github.com/RMGDFT/rmgdft}"}