Analytic Gradients for Complete Active Space Pair-Density Functional Theory von Sand, Andrew M, Hoyer, Chad E, Sharkas, Kamal, Kidder, Katherine M, Lindh, Roland, Truhlar, Donald G, Gagliardi, Laura

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OpenMolcas: From Source Code to Insight von Fdez. Galván, Ignacio, Vacher, Morgane, Alavi, Ali, Angeli, Celestino, Aquilante, Francesco, Autschbach, Jochen, Bao, Jie J, Bokarev, Sergey I, Bogdanov, Nikolay A, Carlson, Rebecca K, Chibotaru, Liviu F, Creutzberg, Joel, Dattani, Nike, Delcey, Mickaël G, Dong, Sijia S, Dreuw, Andreas, Freitag, Leon, Frutos, Luis Manuel, Gagliardi, Laura, Gendron, Frédéric, Giussani, Angelo, González, Leticia, Grell, Gilbert, Guo, Meiyuan, Hoyer, Chad E, Johansson, Marcus, Keller, Sebastian, Knecht, Stefan, Kovačević, Goran, Källman, Erik, Li Manni, Giovanni, Lundberg, Marcus, Ma, Yingjin, Mai, Sebastian, Malhado, João Pedro, Malmqvist, Per Åke, Marquetand, Philipp, Mewes, Stefanie A, Norell, Jesper, Olivucci, Massimo, Oppel, Markus, Phung, Quan Manh, Pierloot, Kristine, Plasser, Felix, Reiher, Markus, Sand, Andrew M, Schapiro, Igor, Sharma, Prachi, Stein, Christopher J, Sørensen, Lasse Kragh, Truhlar, Donald G, Ugandi, Mihkel, Ungur, Liviu, Valentini, Alessio, Vancoillie, Steven, Veryazov, Valera, Weser, Oskar, Wesołowski, Tomasz A, Widmark, Per-Olof, Wouters, Sebastian, Zech, Alexander, Zobel, J. Patrick, Lindh, Roland

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State-interaction pair-density functional theory von Sand, Andrew M., Hoyer, Chad E., Truhlar, Donald G., Gagliardi, Laura

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Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene von Sand, Andrew M., Truhlar, Donald G., Gagliardi, Laura

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The Use of Effective Core Potentials with Multiconfiguration Pair-Density Functional Theory von Minnette, William E., Hoy, Erik P., Sand, Andrew M.

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Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals von Sand, Andrew M, Kidder, Katherine M, Truhlar, Donald G, Gagliardi, Laura

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A multiconfiguration pair-density functional theory-based approach to molecular junctions von Sand, Andrew M., Malme, Justin T., Hoy, Erik P.

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Enhanced computational efficiency in the direct determination of the two-electron reduced density matrix from the anti-Hermitian contracted Schrödinger equation with application to... von Sand, Andrew M, Mazziotti, David A

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Analytic gradients for state-averaged multiconfiguration pair-density functional theory von Scott, Thais R., Hermes, Matthew R., Sand, Andrew M., Oakley, Meagan S., Truhlar, Donald G., Gagliardi, Laura

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Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states von Scott, Thais R., Oakley, Meagan S., Hermes, Matthew R., Sand, Andrew M., Lindh, Roland, Truhlar, Donald G., Gagliardi, Laura

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Strongly correlated barriers to rotation from parametric two-electron reduced-density-matrix methods in application to the isomerization of diazene von Sand, Andrew M., Schwerdtfeger, Christine A., Mazziotti, David A.

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Effect of molecular-orbital rotations on ground-state energies in the parametric two-electron reduced density matrix method von Sand, Andrew M, Mazziotti, David A

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Modulating the Electronic Structure of Chromophores by Chemical Substituents for Efficient Energy Transfer: Application to Fluorone von Sand, Andrew M, Liu, Claire, Valentine, Andrew J. S, Mazziotti, David A

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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry von Li Manni, Giovanni, Fdez. Galván, Ignacio, Alavi, Ali, Aleotti, Flavia, Aquilante, Francesco, Autschbach, Jochen, Avagliano, Davide, Baiardi, Alberto, Bao, Jie J., Battaglia, Stefano, Birnoschi, Letitia, Blanco-González, Alejandro, Broer, Ria, Cacciari, Roberto, Calio, Paul B., Carlson, Rebecca K., Carvalho Couto, Rafael, Cerdán, Luis, Chibotaru, Liviu F., Chilton, Nicholas F., Church, Jonathan Richard, Conti, Irene, Coriani, Sonia, Cuéllar-Zuquin, Juliana, Daoud, Razan E., Dattani, Nike, Decleva, Piero, de Graaf, Coen, De Vico, Luca, Dobrautz, Werner, Dong, Sijia S., Feng, Rulin, Ferré, Nicolas, Filatov(Gulak), Michael, Gagliardi, Laura, Garavelli, Marco, González, Leticia, Guan, Yafu, Guo, Meiyuan, Hennefarth, Matthew R., Hermes, Matthew R., Hoyer, Chad E., Huix-Rotllant, Miquel, Jaiswal, Vishal Kumar, Kaiser, Andy, Kaliakin, Danil S., Khamesian, Marjan, King, Daniel S., Kochetov, Vladislav, Krośnicki, Marek, Kumaar, Arpit Arun, Larsson, Ernst D., Lehtola, Susi, Lepetit, Marie-Bernadette, Lischka, Hans, Lundberg, Marcus, Ma, Dongxia, Mai, Sebastian, Marquetand, Philipp, Merritt, Isabella C. D., Montorsi, Francesco, Mörchen, Maximilian, Nenov, Artur, Nguyen, Vu Ha Anh, Nishimoto, Yoshio, Olivucci, Massimo, Padula, Daniele, Pandharkar, Riddhish, Phung, Quan Manh, Plasser, Felix, Raggi, Gerardo, Rebolini, Elisa, Reiher, Markus, Roca-Sanjuán, Daniel, Romig, Thies, Safari, Arta Anushirwan, Sánchez-Mansilla, Aitor, Sand, Andrew M., Schapiro, Igor, Segarra-Martí, Javier, Segatta, Francesco, Sergentu, Dumitru-Claudiu, Sharma, Prachi, Shepard, Ron, Staab, Jakob K., Straatsma, Tjerk P., Sørensen, Lasse Kragh, Tenorio, Bruno Nunes Cabral, Truhlar, Donald G., Ungur, Liviu, Vacher, Morgane, Veryazov, Valera, Voß, Torben Arne, Weser, Oskar, Wu, Dihua, Yang, Xuchun, Yarkony, David, Zhou, Chen, Zobel, J. Patrick, Lindh, Roland

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Erratum: “Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene” [J. Chem. Phys. 146, 03410... von Sand, Andrew M., Truhlar, Donald G., Gagliardi, Laura

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Parametric two-electron reduced-density-matrix method with application to diradical rectangular H4 von Sand, Andrew M., Mazziotti, David A.

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OpenMolcas: From Source Code to Insight von Galvan, Ignacio Fdez, Vacher, Morgane, Alavi, Ali, Angeli, Celestino, Aquilante, Francesco, Autschbach, Jochen, Bao, Jie J, Bokarev, Sergey I, Bogdanov, Nikolay A, Carlson, Rebecca K, Chibotaru, Liviu F, Creutzberg, Joel, Dattani, Nike, Delcey, Mickael G, Dong, Sijia S, Dreuw, Andreas, Freitag, Leon, Manuel Frutos, Luis, Gagliardi, Laura, Gendron, Frederic, Giussani, Angelo, Gonzalez, Leticia, Grell, Gilbert, Guo, Meiyuan, Hoyer, Chad E, Johansson, Marcus, Keller, Sebastian, Knecht, Stefan, Kovacevic, Goran, Kallman, Erik, Li Manni, Giovanni, Lundberg, Marcus, Ma, Yingjin, Mai, Sebastian, Malhado, Joao Pedro, Malmqvist, Per Ake, Marquetand, Philipp, Mewes, Stefanie A, Norell, Jesper, Olivucci, Massimo, Oppel, Markus, Quan, Manh Phung, Pierloot, Kristine, Plasser, Felix, Reiher, Markus, Sand, Andrew M, Schapiro, Igor, Sharma, Prachi, Stein, Christopher J, Sorensen, Lasse Kragh, Truhlar, Donald G, Ugandi, Mihkel, Ungur, Liviu, Valentini, Alessio, Vancoillie, Steven, Veryazov, Valera, Weser, Oskar, Wesolowski, Tomasz A, Widmark, Per-Olof, Wouters, Sebastian, Zech, Alexander, Zobel, J. Patrick, Lindh, Roland

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A multiconfigurational pair-density functional theory approach to molecular junctions von Sand, Andrew M, Malme, Justin T, Hoy, Erik P

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The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry von Manni, Giovanni Li, Fernández Galván, Ignacio, Alavi, Ali, Aleotti, Flavia, Aquilante, Francesco, Autschbach, Jochen, Avagliano, Davide, Baiardi, Alberto, Bao, Jie J, Battaglia, Stefano, Birnoschi, Letitia, Blanco-Gonzalez, Alejandro, Bokarev, Sergey I, Broer, Ria, Cacciari, Roberto, Calio, Paul B, Carlson, Rebecca K, Couto, Rafael Carvalho, Cerdan, Luis, Chilton, Nicholas F, Church, Jonathan Richard, Conti, Irene, Coriani, Sonia, Cuellar-Zuquin, Juliana, Daoud, Razan E, Dattani, Nike, de Graaf, Coen, Delcey, Mickael G, De Vico, Luca, Dobrautz, Werner, Dong, Sijia S, Feng, Rulin, Ferre, Nicolas, Filatov (Gulak), Michael, Gagliardi, Laura, Gonzalez, Leticia, Guan, Yafu, Guo, Meiyuan, Hennefarth, Matthew R, Hermes, Matthew R, Hoyer, Chad E, Huix-Rotllant, Miquel, Jaiswal, Vishal Kumar, Kaiser, Andy, Kaliakin, Danil S, Khamesian, Marjan, King, Daniel S, Kochetov, Vladislav, Krosnicki, Marek, Kumaar, Arpit Arun, Lehtola, Susi, Lepetit, Marie-Bernadette, Lischka, Hans, Lundberg, Marcus, Ma, Dongxia, Mai, Sebastian, Marquetand, Philipp, Merritt, Isabella C. D, Montorsi, Francesco, Morchen, Maximilian, Nenov, Artur, Nguyen, Vu Ha Anh, Nishimoto, Yoshio, Oakley, Meagan S, Olivucci, Massimo, Oppel, Markus, Padula, Daniele, Pandharkar, Riddhish, Phung, Quan Manh, Plasser, Felix, Raggi, Gerardo, Rebolini, Elisa, Reiher, Markus, Rivalta, Ivan, Roca-Sanjuan, Daniel, Romig, Thies, Safari, Arta Anushirwan, Sanchez-Mansilla, Aitor, Sand, Andrew M, Schapiro, Igor, Scott, Thais R, Segarra-Marti, Javier, Segatta, Francesco, Sergentu, Dumitru-Claudiu, Sharma, Prachi, Shepard, Ron, Shu, Yinan, Staab, Jakob K, Straatsma, Tjerk P, Sorensen, Lasse Kragh, Tenorio, Bruno Nunes Cabral, Truhlar, Donald G, Ungur, Liviu, Vacher, Morgane, Veryazov, Valera, Voss, Torben Arne, Yarkony, David, Zhou, Chen, Zobel, J. Patrick, Lindh, Roland

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geometries and output files for CMS-PDFT gradient paper von Bao, Jie, Hermes, Matthew R., Scott, Thais R., Sand, Andrew M., Lindh, Roland, Gagliardi, Laura, Truhlar, Donald G.

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