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14 355 (0,119s) •

Projekt

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

CF - Fyzikální chemie a teoretická chemie

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

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

) multireferencecoupled cluster methods by merging the R12/F12 techniques employed so far in thesingle-reference coupled cluster field with the Hilbert-space multireference CC approaches in description of ...

CF - Fyzikální chemie a teoretická chemie

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

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

implementation of coupled-cluster (CC) and perturbation theory methods, called Tensor Contraction Engine (TCE), to Hilbert-space multireference (MR) methods based on multiple Fermi vacua. So far, this too...

CF - Fyzikální chemie a teoretická chemie

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

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 approaches. The aim is to obtain a method which is a...

CF - Fyzikální chemie a teoretická chemie

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

Local multireference coupled cluster methods (GJ15-00058Y)

multireference coupled cluster methods that treat large molecules of increasingly complexMultireference coupled cluster metod is known to be an efficient way how of the coupled...

CF - Fyzikální chemie a teoretická chemie

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

Deep learning for strongly correlated systems in quantum chemistry (GJ19-13126Y)

In this project, we plan to develop the algorithm mapping a structure to properties at domain-based local pair natural orbitals (DLPNO) multireference coupled cluster (DLPNO-MRCC) level and DLPNO tailored coupl...

Physical chemistry

  • 2019 - 2023
    • •
  • 5 930 tis. Kč
    • •
  • 5 884 tis. Kč
    • •
  • GA ČR
Projekt

A European Laboratory for Multireference Quantum Chemical Methods (OC D23.001)

Development of multireference quantum chemical methods for accurate calculations of polyatomic molecules, their spectroscopic properties and chemical reactivity......

CF - Fyzikální chemie a teoretická chemie

  • 2001 - 2005
    • •
  • 2 155 tis. Kč
    • •
  • 2 155 tis. Kč
    • •
  • MŠMT
Projekt

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

the DMRG method and externally corrected coupled cluster techniques, which will exploit group (DMRG) method has proven itself as a powerful method for description in quantum chemistry, where it has become...

CF - Fyzikální chemie a teoretická chemie

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

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

mulltireference Brillouin-Wigner coupled cluster method with triexcitations, in a form. Subsequently we would like to apply the method to systems, which require a very exact treatment of both static and dynamic co...

CH - Jaderná a kvantová chemie, fotochemie

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

Analytic gradient for the state-specific multireference Brillouin-Wigner coupled cluster method (GA203/04/0425)

for the state specificmultireference Brillouin-Wigner coupled cluster method with single to system of interest to chemists, which require multireference description. The development of the MR BWCCSD method

CF - Fyzikální chemie a teoretická chemie

  • 2004 - 2006
    • •
  • 1 300 tis. Kč
    • •
  • 1 300 tis. Kč
    • •
  • GA ČR
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