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The ORCA quantum chemistry program package
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DOI：10.1063/5.0004608.png)
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摘要
En 中文
In this contribution to the special software-centered issue, the ORCA program package is described. We start with a short historical perspective of how the project began and go on to discuss its current feature set. ORCA has grown into a rather comprehensive general-purpose package for theoretical research in all areas of chemistry and many neighboring disciplines such as materials sciences and biochemistry. ORCA features density functional theory, a range of wavefunction based correlation methods, semi-empirical methods, and even force-field methods. A range of solvation and embedding models is featured as well as a complete intrinsic to ORCA quantum mechanics/molecular mechanics engine. A specialty of ORCA always has been a focus on transition metals and spectroscopy as well as a focus on applicability of the implemented methods to real-life chemical applications involving systems with a few hundred atoms. In addition to being efficient, user friendly, and, to the largest extent possible, platform independent, ORCA features a number of methods that are either unique to ORCA or have been first implemented in the course of the ORCA development. Next to a range of spectroscopic and magnetic properties, the linear- or low-order single- and multi-reference local correlation methods based on pair natural orbitals (domain based local pair natural orbital methods) should be mentioned here. Consequently, ORCA is a widely used program in various areas of chemistry and spectroscopy with a current user base of over 22 000 registered users in academic research and in industry.
Keyword:
X-RAY-ABSORPTION
TRANSITION-METAL-COMPLEXES
DENSITY-FUNCTIONAL THEORY
MULTIREFERENCE CONFIGURATION-INTERACTION
ORBITAL COUPLED-CLUSTER
ELECTRONIC G-TENSORS
PERTURBATIVE TRIPLES CORRECTION
LOCAL CORRELATION TREATMENT
HARTREE-FOCK EQUATIONS
ZERO-FIELD SPLITTINGS
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期刊
IF:
3.1
论文数:
7.2W
被引数:
23.2W
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