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1 478 (0,179s) •

Project

Local multireference coupled cluster methods (GJ15-00058Y)

Multireference coupled cluster metod is known to be an efficient way how to treat both static and dynamical correlation at the ab initio level. However, its of the coupled cluster method. A well known way how to de...

CF - Fyzikální chemie a teoretická chemie

  • 2015 - 2018
    • •
  • 3 513 tis. Kč
    • •
  • 3 513 tis. Kč
    • •
  • GA ČR
Project

Parallel Implementation of Hilbert-space Multireference Coupled Cluster Methods and Application on Excited States (LH13117)

The aim of this project is to perform large-scale calculations on excited states of chemical and biological important molecules by the State-Universal coupled cluster (SU-MRCC) method and state-specific MRCC methods with Universal S...

CF - Fyzikální chemie a teoretická chemie

  • 2013 - 2015
    • •
  • 1 252 tis. Kč
    • •
  • 1 252 tis. Kč
    • •
  • MŠMT
Project

Domain based local pair natural coupled cluster method for symmetric and periodic systems (GA19-01897S)

The aim of the project is to develop a variant of coupled cluster (CC) method based on orbitals that reflect the symmetry of the system. The symmetry is used to calculate and employ only a unique set of cluster amplitudes, ...

Physical chemistry

  • 2019 - 2022
    • •
  • 3 218 tis. Kč
    • •
  • 3 218 tis. Kč
    • •
  • GA ČR
Project

Explicitly correlated multireference coupled cluster methods (GAP208/11/2222)

The aim of this project is to develop explicitly correlated (R12/F12) multireferencecoupled cluster methods by merging the R12/F12 techniques employed so far in thesingle-reference coupled cluster field with the Hilbert-spa...

CF - Fyzikální chemie a teoretická chemie

  • 2011 - 2015
    • •
  • 8 425 tis. Kč
    • •
  • 8 425 tis. Kč
    • •
  • GA ČR
Project

Partially internally contracted Hilbert space multireference coupled cluster method. (GPP208/10/P041)

The topic of this project is development of a new multireference coupled cluster method based on aspects of both internally contracted and Hilbert space of two steps. First, internally contructed cluster equations are solve...

CF - Fyzikální chemie a teoretická chemie

  • 2010 - 2012
    • •
  • 516 tis. Kč
    • •
  • 516 tis. Kč
    • •
  • GA ČR
Project

Computer-aided implementation of multireference coupled cluster methods (GA203/07/0070)

The aim of this project is to generalize the tool for computer-aided implementation of coupled-cluster (CC) and perturbation theory methods, called Tensor Contraction Engine (TCE), to Hilbert-space multireference (MR) methods based ...

CF - Fyzikální chemie a teoretická chemie

  • 2007 - 2010
    • •
  • 2 340 tis. Kč
    • •
  • 2 340 tis. Kč
    • •
  • GA ČR
Project

DMRG-based externally corrected multireference coupled cluster methods (GA16-12052S)

the DMRG method and externally corrected coupled cluster techniques, which will exploit...

CF - Fyzikální chemie a teoretická chemie

  • 2016 - 2019
    • •
  • 6 984 tis. Kč
    • •
  • 6 984 tis. Kč
    • •
  • GA ČR
Project

State specific multireference Brillouin-Wigner coupled cluster method with triexcitations (IAA4040401)

The aim of this project is to formulate and implement the state specific mulltireference Brillouin-Wigner coupled cluster method with triexcitations, in a form suitable for routine applications by an average user of quantum chemical...

CH - Jaderná a kvantová chemie, fotochemie

  • 2004 - 2007
    • •
  • 1 469 tis. Kč
    • •
  • 1 469 tis. Kč
    • •
  • AV ČR
Project

Full potential, many-body and spin-orbit-coupling effects in x-ray spectra of low-dimensional systems (LD15097)

Goal of the project is to understand how full potential, electron correlations and spin-orbit coupling affect x-ray spectra of multilayers, clusters and adatoms and to investigate interaction bewteen these effects.......

BM - Fyzika pevných látek a magnetismus

  • 2015 - 2017
    • •
  • 327 tis. Kč
    • •
  • 327 tis. Kč
    • •
  • MŠMT
Project

Relativistic DMRG-based externally corrected coupled cluster methods (GA18-24563S)

to externally correct relativistic single- and multi-reference coupled cluster methods...

Physical chemistry

  • 2018 - 2022
    • •
  • 8 242 tis. Kč
    • •
  • 7 098 tis. Kč
    • •
  • GA ČR
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