Concepedia

MOLCAS: a program package for computational chemistry

Gunnar Karlström, Roland Lindh, Per‐Åke Malmqvist, Björn O. Roos, Ulf Ryde, Valera Veryazov, Per‐Olof Widmark, Maurizio Cossi, Bernd Schimmelpfennig, Pavel Neogrády,

Computational Materials Science · 2003 · 1.7K citations · 73 references

DOI

Concepts

References

73

Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model

Vincenzo Barone, Maurizio Cossi · The Journal of Physical Chemistry A · 1998 · 10K citations

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Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects

Stanislav Miertuš, Eolo Scrocco, J. Tomasi · Chemical Physics · 1981 · 8.9K citations

, , +16

A fifth-order perturbation comparison of electron correlation theories

Krishnan Raghavachari, Gary W. Trucks, John A. Pople et al. · Chemical Physics Letters · 1989 · 8.5K citations

, , +12

The path of chemical reactions - the IRC approach

Kenichi Fukui · Accounts of Chemical Research · 1981 · 6.6K citations

, , +5

A new approach to variable metric algorithms

R. Fletcher · The Computer Journal · 1970 · 4.1K citations · Full text

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