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000811208 1001_ $$0P:(DE-HGF)0$$aAquilante, Francesco$$b0
000811208 245__ $$aMolcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
000811208 260__ $$aNew York, NY [u.a.]$$bWiley$$c2016
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000811208 520__ $$aIn 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.
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000811208 7001_ $$0P:(DE-HGF)0$$aAutschbach, Jochen$$b1
000811208 7001_ $$0P:(DE-HGF)0$$aCarlson, Rebecca K.$$b2
000811208 7001_ $$0P:(DE-HGF)0$$aChibotaru, Liviu F.$$b3
000811208 7001_ $$0P:(DE-HGF)0$$aDelcey, Mickaël G.$$b4
000811208 7001_ $$0P:(DE-HGF)0$$aDe Vico, Luca$$b5
000811208 7001_ $$0P:(DE-HGF)0$$aGalván, Ignacio Fdez.$$b6
000811208 7001_ $$0P:(DE-HGF)0$$aFerré, Nicolas$$b7
000811208 7001_ $$0P:(DE-HGF)0$$aFrutos, Luis Manuel$$b8
000811208 7001_ $$0P:(DE-HGF)0$$aGagliardi, Laura$$b9
000811208 7001_ $$0P:(DE-HGF)0$$aGaravelli, Marco$$b10
000811208 7001_ $$0P:(DE-HGF)0$$aGiussani, Angelo$$b11
000811208 7001_ $$0P:(DE-HGF)0$$aHoyer, Chad E.$$b12
000811208 7001_ $$0P:(DE-HGF)0$$aLi Manni, Giovanni$$b13
000811208 7001_ $$0P:(DE-HGF)0$$aLischka, Hans$$b14
000811208 7001_ $$0P:(DE-HGF)0$$aMa, Dongxia$$b15
000811208 7001_ $$0P:(DE-HGF)0$$aMalmqvist, Per Åke$$b16
000811208 7001_ $$0P:(DE-Juel1)132204$$aMueller, Thomas$$b17
000811208 7001_ $$0P:(DE-HGF)0$$aNenov, Artur$$b18
000811208 7001_ $$0P:(DE-HGF)0$$aOlivucci, Massimo$$b19
000811208 7001_ $$0P:(DE-HGF)0$$aPedersen, Thomas Bondo$$b20
000811208 7001_ $$0P:(DE-HGF)0$$aPeng, Daoling$$b21
000811208 7001_ $$0P:(DE-HGF)0$$aPlasser, Felix$$b22
000811208 7001_ $$0P:(DE-HGF)0$$aPritchard, Ben$$b23
000811208 7001_ $$0P:(DE-HGF)0$$aReiher, Markus$$b24
000811208 7001_ $$0P:(DE-HGF)0$$aRivalta, Ivan$$b25
000811208 7001_ $$0P:(DE-HGF)0$$aSchapiro, Igor$$b26
000811208 7001_ $$0P:(DE-HGF)0$$aSegarra-Martí, Javier$$b27
000811208 7001_ $$0P:(DE-HGF)0$$aStenrup, Michael$$b28
000811208 7001_ $$0P:(DE-HGF)0$$aTruhlar, Donald G.$$b29
000811208 7001_ $$0P:(DE-HGF)0$$aUngur, Liviu$$b30
000811208 7001_ $$0P:(DE-HGF)0$$aValentini, Alessio$$b31
000811208 7001_ $$0P:(DE-HGF)0$$aVancoillie, Steven$$b32
000811208 7001_ $$0P:(DE-HGF)0$$aVeryazov, Valera$$b33$$eCorresponding author
000811208 7001_ $$0P:(DE-HGF)0$$aVysotskiy, Victor P.$$b34
000811208 7001_ $$0P:(DE-HGF)0$$aWeingart, Oliver$$b35
000811208 7001_ $$0P:(DE-HGF)0$$aZapata, Felipe$$b36
000811208 7001_ $$0P:(DE-HGF)0$$aLindh, Roland$$b37$$eCorresponding author
000811208 773__ $$0PERI:(DE-600)1479181-x$$a10.1002/jcc.24221$$gVol. 37, no. 5, p. 506 - 541$$n5$$p506 - 541$$tJournal of computational chemistry$$v37$$x0192-8651$$y2016
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