Reference Manuals

ADF

Documentation for ADF (Amsterdam Density Functional). ADF is a Fortran program for calculations on atoms and molecules (in gas phase or solution). It can be used for the study of such diverse fields as molecular spectroscopy, organic and inorganic chemistry, crystallography and pharmacochemistry. A separate program in the ADF package (BAND) is available for the study of periodic systems: crystals, surfaces, and polymers.

Dalton

Dalton documentation. The dalton program system is designed to allow convenient, automated determination of a large number of molecular properties based on an HF, DFT, MP2, coupled cluster, or MCSCF reference wave function.

Intel

Intel documentation, including information and manuals for C++, Math Kernel Library, Fortran, Debugger (IDB) and IPP.

Scali MPI

Documentation for Scali MPI. Scali MPI Connect is a fully integrated message passing interface (MPI) solution that enables users to take advantage of leading interconnect technologies to build high performance clusters. MPI Connect delivers high bandwidth, low latency performance to clusters through communication libraries that enable high performance execution of applications designed for parallelism and portability.

Schrödinger

Documentation for Schrödinger SW (Jaguar and Maestro). Maestro is the graphical user interface (GUI) for all of Schrödinger’s computational programs: FirstDiscovery (Glide, Liaison, QSite), Jaguar, MacroModel, Prime, and QikProp. It contains tools for building, displaying, and manipulating chemical structures, for organizing, loading and storing these structures and associated data, and for setting up, monitoring, and visualizing the results of calculations on these structures.