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

Research output: Contribution to journalArticle

648 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 languageEnglish (US)
Pages (from-to)506-541
Number of pages36
JournalJournal of Computational Chemistry
Volume37
Issue number5
DOIs
StatePublished - Feb 15 2016

Fingerprint

Table
Magnetic properties
Quantum chemistry
Constrained optimization
Wave functions
Machinery
Density functional theory
Molecular dynamics
Magnetic Properties
Association reactions
Update
Computer simulation
Gradient
Quantum Chemistry
Large-scale Optimization
Density Functional
Parallelization
Wave Function
Molecular Dynamics Simulation
Spectroscopy

Keywords

  • electron correlation
  • gradients
  • molecular dynamics
  • parallelization
  • relativistic

Cite this

Aquilante, F., Autschbach, J., Carlson, R. K., Chibotaru, L. F., Delcey, M. G., De Vico, L., ... 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

Molcas 8 : New capabilities for multiconfigurational quantum chemical calculations across the periodic table. / Aquilante, Francesco; Autschbach, Jochen; Carlson, Rebecca K.; Chibotaru, Liviu F.; Delcey, Mickaël G.; De Vico, Luca; Fdez. Galván, Ignacio; Ferré, Nicolas; Frutos, Luis Manuel; Gagliardi, Laura; Garavelli, Marco; Giussani, Angelo; Hoyer, Chad E.; Li Manni, Giovanni; Lischka, Hans; Ma, Dongxia; Malmqvist, Per Åke; Müller, Thomas; Nenov, Artur; Olivucci, Massimo; Pedersen, Thomas Bondo; Peng, Daoling; Plasser, Felix; Pritchard, Ben; Reiher, Markus; Rivalta, Ivan; Schapiro, Igor; Segarra-Martí, Javier; Stenrup, Michael; Truhlar, Donald G.; Ungur, Liviu; Valentini, Alessio; Vancoillie, Steven; Veryazov, Valera; Vysotskiy, Victor P.; Weingart, Oliver; Zapata, Felipe; Lindh, Roland.

In: Journal of Computational Chemistry, Vol. 37, No. 5, 15.02.2016, p. 506-541.

Research output: Contribution to journalArticle

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
Aquilante, Francesco ; Autschbach, Jochen ; Carlson, Rebecca K. ; Chibotaru, Liviu F. ; Delcey, Mickaël G. ; De Vico, Luca ; Fdez. Galván, Ignacio ; Ferré, Nicolas ; Frutos, Luis Manuel ; Gagliardi, Laura ; Garavelli, Marco ; Giussani, Angelo ; Hoyer, Chad E. ; Li Manni, Giovanni ; Lischka, Hans ; Ma, Dongxia ; Malmqvist, Per Åke ; Müller, Thomas ; Nenov, Artur ; Olivucci, Massimo ; Pedersen, Thomas Bondo ; Peng, Daoling ; Plasser, Felix ; Pritchard, Ben ; Reiher, Markus ; Rivalta, Ivan ; Schapiro, Igor ; Segarra-Martí, Javier ; Stenrup, Michael ; Truhlar, Donald G. ; Ungur, Liviu ; Valentini, Alessio ; Vancoillie, Steven ; Veryazov, Valera ; Vysotskiy, Victor P. ; Weingart, Oliver ; Zapata, Felipe ; Lindh, Roland. / Molcas 8 : New capabilities for multiconfigurational quantum chemical calculations across the periodic table. In: Journal of Computational Chemistry. 2016 ; Vol. 37, No. 5. pp. 506-541.
@article{12df2b1bed224dd3a7c8e3ae12ac22af,
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",
year = "2016",
month = "2",
day = "15",
doi = "10.1002/jcc.24221",
language = "English (US)",
volume = "37",
pages = "506--541",
journal = "Journal of Computational Chemistry",
issn = "0192-8651",
publisher = "John Wiley and Sons Inc.",
number = "5",

}

TY - JOUR

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 - 2016/2/15

Y1 - 2016/2/15

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

UR - http://www.scopus.com/inward/record.url?scp=84955571429&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84955571429&partnerID=8YFLogxK

U2 - 10.1002/jcc.24221

DO - 10.1002/jcc.24221

M3 - Article

C2 - 26561362

AN - SCOPUS:84955571429

VL - 37

SP - 506

EP - 541

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

SN - 0192-8651

IS - 5

ER -