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Revolutionary new quantum chemical software for molecular simulations

Total Cost €


EC-Contrib. €






Project "QCLAB" data sheet

The following table provides information about the project.


Organization address
address: PRATER UTCA 50/A
postcode: 1083
website: n.a.

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country Hungary [HU]
 Project website
 Total cost 1˙418˙125 €
 EC max contribution 985˙425 € (69%)
 Programme 1. H2020-EU.2.1.1. (INDUSTRIAL LEADERSHIP - Leadership in enabling and industrial technologies - Information and Communication Technologies (ICT))
2. H2020-EU.2.3.1. (Mainstreaming SME support, especially through a dedicated instrument)
 Code Call H2020-SMEINST-2-2016-2017
 Funding Scheme SME-2
 Starting year 2017
 Duration (year-month-day) from 2017-05-01   to  2019-04-30


Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 


 Project objective

In the 2000s, the application of quantum chemistry became available to various industries due to the successful findings resulting from years of research. Nowadays several pharmaceuticals are using quantum chemical methods to develop medicine molecules by replacing difficult and expensive tests with simulation techniques, therefore making the development process more efficient, faster and more cost-effective.

Quantum chemical methods require a huge computational demand, which is the biggest difficulty of its spread. According to the latest trend of computer studies the solution for the quantum chemistry calculations is the multi processor Graphic Processing Unit - GPU, which requires special programming models’ adaptation.

The aim of the project is the establishment of a GPU-optimized Gauss based, efficient, parallel quantum chemical integrator module, which could solve one of the speed limitation of quantum chemistry calculations, the calculation of integrals.

With our revolutionary product new R&D fields can be available, moreover pharmaceutical and manufacturing companies could significantly reduce the required time of the market launch, saving hundreds of millions of Euros, helping chemists find the perfect candidate with the perfect features and reducing the chance of molecules’ failing during further phases of the development. Currently, there is no computer software which has the required capacity.

The complete software will be available as a licensed module for companies, which are seeking general quantum chemical software. With this module they are going to be able to execute specific calculations (e.g.: SCF, DFT, (RI)-MP2, CC, etc.) more efficiently than their competitors.


List of deliverables.
Professional project management Documents, reports 2020-02-13 13:45:11
Graphical User Interface Documents, reports 2020-02-13 13:45:09
Software licence Documents, reports 2020-02-13 13:45:08
User manual Documents, reports 2020-02-07 15:49:43
Dissemination, public demonstrations and web publicity Websites, patent fillings, videos etc. 2020-02-07 12:43:33
Testing by early adopters Documents, reports 2020-02-07 15:49:44
Project management and coordination Documents, reports 2020-02-07 15:49:36
Hardware and software performance tests Documents, reports 2019-05-31 10:20:34
Functional testing Demonstrators, pilots, prototypes 2019-05-31 10:23:08
Installer package setup Other 2019-05-31 10:20:21

Take a look to the deliverables list in detail:  detailed list of QCLAB deliverables.


year authors and title journal last update
List of publications.
2018 Tornai, Gabor Janos; Ladjanszki, Istvan; Rak, Adam; Kis, Gergely; Cserey, György
Calculation of quantum chemical two-electron integrals by applying compiler technology on GPU
published pages: submitted to the, ISSN: 1549-9618, DOI:
Journal of Chemical Theory and Computation submitted to the journal 2019-06-11
2017 István Ladjánszki, Ádám Rák, Gergely Kis, Gábor János Tornai, Zhengting Gan and György Cserey
BrianQC module for Q-Chem 5.0: GPU-cloud based, high angular momentum integrator
published pages: , ISSN: , DOI:

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The information about "QCLAB" are provided by the European Opendata Portal: CORDIS opendata.

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