July 30, 2014

MULTILEVEL-version 4.4

Yan Zhao, Jocelyn M. Rodgers, Benjamin J. Lynch, Núria González-García,  Patton L. Fast, Jingzhi Pu, Yao-Yuan Chuang, Benjamin A. Ellingson, Rubén Meana-Pañeda, and Donald G. Truhlar

Department of Chemistry and Supercomputing Institute,
University of Minnesota, Minneapolis, MN 55455-0431

multilevel is a computer program written in FORTRAN90 for performing geometry optimizations and calculating single-point energies, gradients, and/or Hessians using two types of dual-level and multi-level methods: integrated molecular orbital (IMO) methods and linear combination (LC) methods. The IMO option is implemented using the integrated molecular orbital method with harmonic cap (IMOHC), and the LC methods include the linear mixing of Hartree-Fock and molecular orbital (HF||MO) method, the scaling all correlation (SAC) method, the Gaussian-x (Gx) methods, the infinite basis (IB) method, and the multi-coefficient (MC) methods, where the MC methods include the multi-coefficient correlation method (MCCM), the multi-coefficient scaling all correlation (MCSAC) methods, the multi-coefficient Gaussian-x (MCGx) methods, the multi-coefficient quadratic configuration interaction with single and double excitations (MC-QCISD) method, and doubly hybrid density functional theory (DHDFT) methods. In the case of DHDFT, the multilevel-v4.4 program can perform calculations by the MC3BB and MC3MPW methods. The program contains several options for optimizing stationary points (minima and saddle points), and it also contains the Nudged Elastic Band (NEB) method, which can be used both to optimize saddle points and to calculate reaction paths. The multilevel-v4.4 program can also use the optimizers in the gaussian program to perform geometry optimization. Note that the use of multileveldoes not require the gaussian program, though; it can be used with the output of any electronic structure package. The code contains 29 test runs.

MULTILEVEL description:

MULTILEVEL-version 4.4 manual
MULTILEVEL Revision History

To obtain MULTILEVEL 4.4:

The MULTILEVEL package, version 4.4, is available for downloading (Web access only) through Donald G. Truhlar at the University of Minnesota. To obtain MULTILEVEL from Minnesota, please fill out the online license form at the link below. You will then receive the password required for downloading by email. MULTILEVEL distribution at Minnesota is currently being handled by Software Manager.

MULTILEVEL 4.4 user or group license form
MULTILEVEL 4.4 site license form
Download MULTILEVEL-version 4.4

Links to other pages of interest:

Don Truhlar's Home Page
Computational Chemistry at the University of Minnesota
Minnesota Supercomputing Institute
Department of Chemistry at the University of Minnesota

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Updated by:  Software Manager