Molpro: a general‐purpose quantum chemistry program package
Molpro: универсальный пакет программ для квантовой химии
2011-07-21
SCID: 54.1/xgwvsvrq
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Molprocoupled-cluster calculationsexplicit correlationhigh-accuracy wave function calculationsmultireference correlation treatments
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Abstract (AI)
Abstract Molpro (available at http://www.molpro.net ) is a general‐purpose quantum chemical program. The original focus was on high‐accuracy wave function calculations for small molecules, but using local approximations combined with explicit correlation treatments, highly accurate coupled‐cluster calculations are now possible for molecules with up to approximately 100 atoms. Recently, multireference correlation treatments were also made applicable to larger molecules. Furthermore, an efficient implementation of density functional theory is available. © 2011 John Wiley & Sons, Ltd. This article is categorized under: Software > Quantum Chemistry
Key Findings
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An efficient implementation of density functional theory (DFT) is included in Molpro.
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Local approximations combined with explicit correlation enable highly accurate coupled-cluster calculations for molecules up to ~100 atoms.
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Molpro is a general-purpose quantum chemical program package available at http://www.molpro.net.
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Multireference correlation treatments have been extended to be applicable to larger molecules.
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Originally focused on high-accuracy wave function calculations for small molecules.
Research Object
Molpro quantum chemistry program package
Research Subject
Computational methods and capabilities implemented in Molpro, including high-accuracy wavefunction methods, local approximations with explicit correlation for large coupled-cluster calculations, multireference correlation treatments for larger molecules, and efficient density functional theory implementation
Publication Details
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2011-07-21
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