Gaussian Опции

[asp99]

Здравствуйте, может быть, кто-нибудь знает, где можно скачать этот пакет в Сети (с "лекарством").

[eurisco1]

Да, практически всё (для DFT).


А точнее здесь

Materials Studio Products

Analytical and Crystallization Materials Studio's analytical and crystallization software helps you to investigate, predict, and modify crystal structure and crystal growth.

Quantum and Catalysis Quantum and semi-empirical tools are extremely accurate, allowing you to supplement or replace experimental results with computed ones, saving time and expenses.


The Tools
CASTEP Allows users to predict electronic, optical, and structural properties with high accuracy. Offers simulation capabilities not found elsewhere, such as accurate prediction of phonon spectra, dielectric constants, and optical properties.
DMol3 Combines computational speed with the accuracy of quantum mechanical methods to predict materials properties both reliably and quickly. Extremely versatile and can be applied to research problems in chemistry, materials science, chemical engineering, and solid state physics.
NMR CASTEP A tool for predicting accurate NMR chemical shift tensors, isotropic shifts, and electric field gradients for any material with tremendous reliability — relative isotropic shifts can be predicted to within a few ppm. Computed chemical shifts enable chemical shifts to be assigned unambiguously; to discriminate between crystal polymorphs; or to analyze the degree of disorder in crystalline minerals.
Sorption Sorption provides a means of predicting fundamental properties, such as sorption isotherms (or loading curves) and Henry’s constants, needed for investigating separations phenomena.
VAMP Capable of calculating many physical and chemical molecular properties very rapidly. Its speed, stability and reliability make it ideally suited to use for high-throughput screening in areas such as computational drug discovery.


Visualization and Statistics Enable you to quickly screen compounds and obtain greater insight in to factors affecting properties.

Polymers and Classical Simulation Polymer and simulation software allows you to construct and characterize models of isolated chains or bulk polymers, either crystalline or amorphous, and predict key properties, including miscibility and blending, mechanical behavior, diffusion, cohesion and wetting, and adhesion at surfaces.

Materials Component Collection Materials Component Collection makes the key functionality of Materials Studio's QSAR Plus available within SciTegics’ Pipeline Pilot™. Functionality includes GFA, VAMP Descriptors, DMol3 Descriptors, and Forcite Descriptors.