MOLCAS 8: new capabilities for multiconfigurational quantum chemical calculations across the periodic table

Francesco Aquilante; Jochen Autschbach; Rebecca K. Carlson; Liviu F. Chibotaru; Mickaël G. Delcey; Luca De Vico; Ignacio Fdez. Galván; Nicolas Ferré; Luis Manuel Frutos; Laura Gagliardi; Marco Garavelli; Angelo Giussani; Chad E. Hoyer; Giovanni Li Manni; Hans Lischka; Dongxia Ma; Per Åke Malmqvist; Thomas Müller; Artur Nenov; Massimo Olivucci; Thomas Bondo Pedersen; Daoling Peng; Felix Plasser; Ben Pritchard; Markus Reiher; Ivan Rivalta; Igor Schapiro; Javier Segarra-Martí; Michael Stenrup; Donald G. Truhlar; Liviu Ungur; Alessio Valentini; Steven Vancoillie; Valera Veryazov; Victor P. Vysotskiy; Oliver Weingart; Felipe Zapata; Roland Lindh

doi:10.1002/jcc.24221

MOLCAS 8: new capabilities for multiconfigurational quantum chemical calculations across the periodic table

Francesco Aquilante, Jochen Autschbach, Rebecca K. Carlson, Liviu F. Chibotaru, Mickaël G. Delcey, Luca De Vico, Ignacio Fdez. Galván, Nicolas Ferré, Luis Manuel Frutos, Laura Gagliardi, Marco Garavelli, Angelo Giussani, Chad E. Hoyer, Giovanni Li Manni, Hans Lischka, Dongxia Ma, Per Åke Malmqvist, Thomas Müller, Artur Nenov, Massimo OlivucciThomas Bondo Pedersen, Daoling Peng, Felix Plasser, Ben Pritchard, Markus Reiher, Ivan Rivalta, Igor Schapiro, Javier Segarra-Martí, Michael Stenrup, Donald G. Truhlar, Liviu Ungur, Alessio Valentini, Steven Vancoillie, Valera Veryazov^*, Victor P. Vysotskiy, Oliver Weingart, Felipe Zapata, Roland Lindh

^*Corresponding author for this work

Department of Chemistry

898 Citations (Scopus)

Abstract

In this report, we summarize and describe the recent unique updates and additions to the Molcas quantum chemistry program suite as contained in release version 8. These updates include natural and spin orbitals for studies of magnetic properties, local and linear scaling methods for the Douglas-Kroll-Hess transformation, the generalized active space concept in MCSCF methods, a combination of multiconfigurational wave functions with density functional theory in the MC-PDFT method, additional methods for computation of magnetic properties, methods for diabatization, analytical gradients of state average complete active space SCF in association with density fitting, methods for constrained fragment optimization, large-scale parallel multireference configuration interaction including analytic gradients via the interface to the Columbus package, and approximations of the CASPT2 method to be used for computations of large systems. In addition, the report includes the description of a computational machinery for nonlinear optical spectroscopy through an interface to the QM/MM package Cobramm. Further, a module to run molecular dynamics simulations is added, two surface hopping algorithms are included to enable nonadiabatic calculations, and the DQ method for diabatization is added. Finally, we report on the subject of improvements with respects to alternative file options and parallelization.

Original language	English
Journal	Journal of Computational Chemistry
Volume	37
Issue number	5
Pages (from-to)	506-541
Number of pages	36
ISSN	0192-8651
DOIs	https://doi.org/10.1002/jcc.24221
Publication status	Published - 2016

Keywords

electron correlation
gradients
molecular dynamics
parallelization
relativistic

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10.1002/jcc.24221

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Aquilante, F., Autschbach, J., Carlson, R. K., Chibotaru, L. F., Delcey, M. G., De Vico, L., Fdez. Galván, I., Ferré, N., Frutos, L. M., Gagliardi, L., Garavelli, M., Giussani, A., Hoyer, C. E., Li Manni, G., Lischka, H., Ma, D., Malmqvist, P. Å., Müller, T., Nenov, A., ... Lindh, R. (2016). MOLCAS 8: new capabilities for multiconfigurational quantum chemical calculations across the periodic table. Journal of Computational Chemistry, 37(5), 506-541. https://doi.org/10.1002/jcc.24221

Aquilante, F, Autschbach, J, Carlson, RK, Chibotaru, LF, Delcey, MG, De Vico, L, Fdez. Galván, I, Ferré, N, Frutos, LM, Gagliardi, L, Garavelli, M, Giussani, A, Hoyer, CE, Li Manni, G, Lischka, H, Ma, D, Malmqvist, PÅ, Müller, T, Nenov, A, Olivucci, M, Pedersen, TB, Peng, D, Plasser, F, Pritchard, B, Reiher, M, Rivalta, I, Schapiro, I, Segarra-Martí, J, Stenrup, M, Truhlar, DG, Ungur, L, Valentini, A, Vancoillie, S, Veryazov, V, Vysotskiy, VP, Weingart, O, Zapata, F & Lindh, R 2016, 'MOLCAS 8: new capabilities for multiconfigurational quantum chemical calculations across the periodic table', Journal of Computational Chemistry, vol. 37, no. 5, pp. 506-541. https://doi.org/10.1002/jcc.24221

@article{1eeafe50d67e4e879bb6b85f982437a5,

title = "MOLCAS 8: new capabilities for multiconfigurational quantum chemical calculations across the periodic table",

abstract = "In this report, we summarize and describe the recent unique updates and additions to the Molcas quantum chemistry program suite as contained in release version 8. These updates include natural and spin orbitals for studies of magnetic properties, local and linear scaling methods for the Douglas-Kroll-Hess transformation, the generalized active space concept in MCSCF methods, a combination of multiconfigurational wave functions with density functional theory in the MC-PDFT method, additional methods for computation of magnetic properties, methods for diabatization, analytical gradients of state average complete active space SCF in association with density fitting, methods for constrained fragment optimization, large-scale parallel multireference configuration interaction including analytic gradients via the interface to the Columbus package, and approximations of the CASPT2 method to be used for computations of large systems. In addition, the report includes the description of a computational machinery for nonlinear optical spectroscopy through an interface to the QM/MM package Cobramm. Further, a module to run molecular dynamics simulations is added, two surface hopping algorithms are included to enable nonadiabatic calculations, and the DQ method for diabatization is added. Finally, we report on the subject of improvements with respects to alternative file options and parallelization.",

keywords = "electron correlation, gradients, molecular dynamics, parallelization, relativistic",

author = "Francesco Aquilante and Jochen Autschbach and Carlson, {Rebecca K.} and Chibotaru, {Liviu F.} and Delcey, {Micka{\"e}l G.} and {De Vico}, Luca and {Fdez. Galv{\'a}n}, Ignacio and Nicolas Ferr{\'e} and Frutos, {Luis Manuel} and Laura Gagliardi and Marco Garavelli and Angelo Giussani and Hoyer, {Chad E.} and {Li Manni}, Giovanni and Hans Lischka and Dongxia Ma and Malmqvist, {Per {\AA}ke} and Thomas M{\"u}ller and Artur Nenov and Massimo Olivucci and Pedersen, {Thomas Bondo} and Daoling Peng and Felix Plasser and Ben Pritchard and Markus Reiher and Ivan Rivalta and Igor Schapiro and Javier Segarra-Mart{\'i} and Michael Stenrup and Truhlar, {Donald G.} and Liviu Ungur and Alessio Valentini and Steven Vancoillie and Valera Veryazov and Vysotskiy, {Victor P.} and Oliver Weingart and Felipe Zapata and Roland Lindh",

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T1 - MOLCAS 8

T2 - new capabilities for multiconfigurational quantum chemical calculations across the periodic table

AU - Aquilante, Francesco

AU - Autschbach, Jochen

AU - Carlson, Rebecca K.

AU - Chibotaru, Liviu F.

AU - Delcey, Mickaël G.

AU - De Vico, Luca

AU - Fdez. Galván, Ignacio

AU - Ferré, Nicolas

AU - Frutos, Luis Manuel

AU - Gagliardi, Laura

AU - Garavelli, Marco

AU - Giussani, Angelo

AU - Hoyer, Chad E.

AU - Li Manni, Giovanni

AU - Lischka, Hans

AU - Ma, Dongxia

AU - Malmqvist, Per Åke

AU - Müller, Thomas

AU - Nenov, Artur

AU - Olivucci, Massimo

AU - Pedersen, Thomas Bondo

AU - Peng, Daoling

AU - Plasser, Felix

AU - Pritchard, Ben

AU - Reiher, Markus

AU - Rivalta, Ivan

AU - Schapiro, Igor

AU - Segarra-Martí, Javier

AU - Stenrup, Michael

AU - Truhlar, Donald G.

AU - Ungur, Liviu

AU - Valentini, Alessio

AU - Vancoillie, Steven

AU - Veryazov, Valera

AU - Vysotskiy, Victor P.

AU - Weingart, Oliver

AU - Zapata, Felipe

AU - Lindh, Roland

PY - 2016

Y1 - 2016

N2 - In this report, we summarize and describe the recent unique updates and additions to the Molcas quantum chemistry program suite as contained in release version 8. These updates include natural and spin orbitals for studies of magnetic properties, local and linear scaling methods for the Douglas-Kroll-Hess transformation, the generalized active space concept in MCSCF methods, a combination of multiconfigurational wave functions with density functional theory in the MC-PDFT method, additional methods for computation of magnetic properties, methods for diabatization, analytical gradients of state average complete active space SCF in association with density fitting, methods for constrained fragment optimization, large-scale parallel multireference configuration interaction including analytic gradients via the interface to the Columbus package, and approximations of the CASPT2 method to be used for computations of large systems. In addition, the report includes the description of a computational machinery for nonlinear optical spectroscopy through an interface to the QM/MM package Cobramm. Further, a module to run molecular dynamics simulations is added, two surface hopping algorithms are included to enable nonadiabatic calculations, and the DQ method for diabatization is added. Finally, we report on the subject of improvements with respects to alternative file options and parallelization.

AB - In this report, we summarize and describe the recent unique updates and additions to the Molcas quantum chemistry program suite as contained in release version 8. These updates include natural and spin orbitals for studies of magnetic properties, local and linear scaling methods for the Douglas-Kroll-Hess transformation, the generalized active space concept in MCSCF methods, a combination of multiconfigurational wave functions with density functional theory in the MC-PDFT method, additional methods for computation of magnetic properties, methods for diabatization, analytical gradients of state average complete active space SCF in association with density fitting, methods for constrained fragment optimization, large-scale parallel multireference configuration interaction including analytic gradients via the interface to the Columbus package, and approximations of the CASPT2 method to be used for computations of large systems. In addition, the report includes the description of a computational machinery for nonlinear optical spectroscopy through an interface to the QM/MM package Cobramm. Further, a module to run molecular dynamics simulations is added, two surface hopping algorithms are included to enable nonadiabatic calculations, and the DQ method for diabatization is added. Finally, we report on the subject of improvements with respects to alternative file options and parallelization.

KW - electron correlation

KW - gradients

KW - molecular dynamics

KW - parallelization

KW - relativistic

U2 - 10.1002/jcc.24221

DO - 10.1002/jcc.24221

M3 - Journal article

C2 - 26561362

AN - SCOPUS:84955571429

SN - 0192-8651

VL - 37

SP - 506

EP - 541

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

IS - 5

ER -

MOLCAS 8: new capabilities for multiconfigurational quantum chemical calculations across the periodic table

Abstract

Keywords

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