Empirical Dispersion Correction for Density Functional Theory - tm_disp

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F86652036%3A_____%2F09%3A00340717" target="_blank" >RIV/86652036:_____/09:00340717 - isvavai.cz</a>

Result on the web

—

DOI - Digital Object Identifier

—

Result language

angličtina

Original language name

Empirical Dispersion Correction for Density Functional Theory - tm_disp

Original language description

Empirical dispersion correction for DFT calculations (energy, geometry optimization and frequency calculation as described in J. Comput. Chem., 28, 2, 555-569, 2007 and following) was developed and implemented as mixed FORTRAN program and BASH scripts. The program extends the features of various packages of TurboMole suite of programs

Czech name

—

Czech description

—

Type

R - Software

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

—

Project

—

Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2009

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Internal product ID

tm_disp

Technical parameters

FORTRAN program + BASH skripty, verze 0.0.10, licence GPL

Economical parameters

—

Owner IČO

86652036

Owner name

Biotechnologický ústav AV ČR, v. v. i.