SCOPUS 정보 검색 플랫폼

Volumn 37, Issue 5, 2016, Pages 506-541

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

(38) Aquilante, Francesco a,b Autschbach, Jochen c Carlson, Rebecca K d Chibotaru, Liviu F e Delcey, Mickaël G a De Vico, Luca f Fdez Galván, Ignacio a Ferré, Nicolas g Frutos, Luis Manuel h Gagliardi, Laura d Garavelli, Marco b,i Giussani, Angelo b Hoyer, Chad E d Li Manni, Giovanni d,j Lischka, Hans k,l Ma, Dongxia d,l Malmqvist, Per Åke m,n Müller, Thomas n Nenov, Artur b Olivucci, Massimo o,p,q more..

a UPPSALA UNIVERSITY (Sweden)

b UNIVERSITY OF BOLOGNA (Italy)

c UNIVERSITY AT BUFFALO (United States)

d University of Minnesota (United States)

e UNIVERSITY OF LEUVEN (Belgium)

f UNIVERSITY OF COPENHAGEN (Denmark)

g AIX MARSEILLE UNIV (France)

h UNIVERSITY OF ALCALÁ (Spain)

i UNIVERSITÉ DE LYON (France)

more..

Author keywords

electron correlation; gradients; molecular dynamics; parallelization; relativistic

Indexed keywords

ASSOCIATION REACTIONS; COMPUTATION THEORY; CONSTRAINED OPTIMIZATION; ELECTRON CORRELATIONS; INTERFACE STATES; LINEAR TRANSFORMATIONS; MACHINERY; MAGNETIC PROPERTIES; MATHEMATICAL TRANSFORMATIONS; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY; WAVE FUNCTIONS;

GRADIENTS; MOLECULAR DYNAMICS SIMULATIONS; MULTI REFERENCE CONFIGURATION INTERACTIONS; MULTICONFIGURATIONAL WAVE FUNCTIONS; NONLINEAR OPTICAL SPECTROSCOPY; PARALLELIZATIONS; QUANTUM CHEMICAL CALCULATIONS; RELATIVISTIC;

DENSITY FUNCTIONAL THEORY;

MACROCYCLIC COMPOUND; THYMIDINE;

ALGORITHM; CHEMISTRY; ELECTRON; MOLECULAR DYNAMICS; QUANTUM THEORY; SOFTWARE; THERMODYNAMICS;

ALGORITHMS; ELECTRONS; MACROCYCLIC COMPOUNDS; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; SOFTWARE; THERMODYNAMICS; THYMIDINE;

EID: 84955571429 PISSN: 01928651 EISSN: 1096987X Source Type: Journal
DOI: 10.1002/jcc.24221 Document Type: Article

Times cited : (1382)

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