ET-CP2K

VAB Calculation

NEW UPDATE: VAB code added to newer version of CP2K-7.1.

Code addition to a cloned verison of CP2K-6.1 to calculate electron coupling matrix element VAB for molecular and periodic systems. ^[1] Calculation method is based on Farazdel & Dupuis work. ^[2]

Testcases are in the folder ET_CP2K. Input section needs to be specified as follows:
Hartree Fock options are a replication of Guidon et al.'s HF section from CP2K manual https://manual.cp2k.org/cp2k-6_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/XC/HF.html

&FORCE_EVAL

    ...
    &MIXED
      &VAB
      DO_VAB .TRUE.
      &HF !
          FRACTION 1.0  !MUST BE 1.0 FOR VAB_CALCULATION
  	     !Other optional sections for setting up HF calculation as in
    	   !Guidon, et al.’s papers on HF implementation in CP2K  111,134,139
          HF_INFO
          INTERACTION_POTENTIAL
          LOAD_BALANCE
          MEMORY
          PERIODIC
          SCREENING 
        &END
      &END
    &END
    ...
&END

MOA-CP2K

Maximal Orbital Analysis (MOA) for better interpretation of electronic interactions based on Dupuis et al.'s, work ^[3] is available.

Testcases are in the folder MOA_CP2K. Input section is as follows:

&PROPERTIES

        &MOA
             NFRG 2             ! No. of fragments
             LFRG 1 2           ! Length of fragments 
             IFRG 1 2 3         ! Atoms in fragments by indices 
             NOMOA 1 1 1 0 0    ! Exclude MOs if index is non-zero
             NOMOAA 1..3 0 0    ! Exclude alpha MOs if index is non-zero
             NOMOAB 1..2 0 4..5 ! Exclude beta MOs if index is non-zero
             IFUNO .FALSE.      ! To do COT on alpha and beta within the system
             REF_STATE_WFN_FILE <Filename> ! To use a reference state. COT will 
				       ! be done on respective alphas and betas
             &MO_CUBES          ! build wfn from MOA orbitals and print individual cubes                             
                     STRIDE 2 2 2                  ! The stride (X,Y,Z) used to write the cube file
                     MO_LIST 1 2 3               ! List of MOs to print as cube
             &END
     &END MOA
&END PROPERTIES

Installation instructions

To download the code

git clone https://github.com/dupuislab/CP2K.git

To build the code with the default Makefile and an arch file use

make -j8 ARCH=local VERSION=popt

where arch file local.popt exists in the arch folder.

For more detailed instructions on the dependencies and how to modify Makefiles to suit your compute nodes please visit the CP2K website

https://www.cp2k.org/howto

References:

1. PK Behara, M Dupuis, Electron transfer in extended systems: characterization by periodic density functional theory including the electronic coupling, Phys. Chem. Chem. Phys., 2020, Advance Article.(https://dx.doi.org/10.1039/C9CP05133C)
2. Abbas Farazdel, Michel Dupuis, Enrico Clementi, and Ari Aviram Journal of the American Chemical Society 1990 112 (11), 4206-4214 DOI: 10.1021/ja00167a016
3. Michel Dupuis, Meghana Nallapu, Journal of Computational Chemistry 2019, 40, 39–50