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83

JCC
2002

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Improved RGF method to find saddle points

14 years 9 months ago

: The predictor-corrector method for following a reduced gradient (RGF) to determine saddle points [Quapp, W. et al., J Comput Chem 1998, 19, 1087] is further accelerated by a modi...

Michael Hirsch, Wolfgang Quapp

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69

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JCC
2002

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Gravitational smoothing as a global optimization strategy

14 years 9 months ago

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: An optimization scheme for atomic cluster structures, based on exaggerating the importance of the gravitational force, is introduced. Results are presented for calculations on Le...

T. W. Whitfield, John E. Straub

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65

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JCC
2010

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MOLCAS 7: The Next Generation

14 years 7 months ago

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Francesco Aquilante, Luca De Vico, Nicolas Ferr&ea...

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62

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JCC
2006

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Ab initio QM/MM dynamics of H3O+ in water

14 years 9 months ago

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: A molecular dynamics (MD) simulation based on a combined ab initio quantum mechanics/molecular mechanics (QM/MM) method has been performed to investigate the solvation structure ...

Pathumwadee Intharathep, Anan Tongraar, Kritsana S...

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66

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JCC
2006

42views more JCC 2006»

Starting SCF calculations by superposition of atomic densities

14 years 9 months ago

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: We describe the procedure to start an SCF calculation of the general type from a sum of atomic electron densities, as implemented in GAMESS-UK. Although the procedure is well kno...

J. H. Van Lenthe, R. Zwaans, Huub J. J. Van Dam, M...

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