Software Developments of the Neugebauer Group

 

SERENITY:

Fmo 1n

SERENITY is an open-source, C++ Quantum Chemistry code especially designed for calculations on systems composed of several subsystems. It features a wide variety of subsystem and embedding methods.

Follow this link to download SERENITY from github.

The program is described in the following articles:

J. P. Unsleber, T. Dresselhaus, K. Klahr, D. Schnieders, M. Böckers, D. Barton, J. Neugebauer, SERENITY: A Subsystem Quantum Chemistry Program, J. Comput. Chem. 39 (2018), 788-798.

N. Niemeyer, P. Eschenbach, M. Bensberg, J. Tölle, L. Hellmann, L. Lampe, A. Massolle, A. Rikus, D. Schnieders, J.P. Unsleber, J. Neugebauer, The Subsystem Quantum Chemistry Program SERENITY, WIREs Comput. Mol. Sci. (2022), e1647.

 

Features available in the current release version (1.5.3):

Electronic-Structure Methods: Ground State

  • Kohn-Sham DFT :
    • LDA, GGA, global/range-separated/double hybrids, -D3 dispersion correction
  • subsystem DFT (sDFT), Frozen-Density Embedding (FDE), etc.:
    • based on non-additive kinetic-energy functionals
    • projector-based embedding (levelshift, [Fermi-shifted] Huzinaga, Hoffmann-type; top-down and bottom-up; basis-set truncation)
    • potential-reconstruction (top-down, bottom-up; Wu-Yang, van Leeuwen-Baerends, [modified] Zhang-Carter)
    • wavefunction-in-DFT embedding
  • Hartree-Fock (RHF, UHF, some ROHF variants)
  • MP2:
    • conventional, RI, DLPNO, SCS, LT-SOS
  • Coupled Cluster:
    • CCSD, CCSD(T) [primitive versions]
    • DLPNO-CCSD(T0)
    • Multi-Level DLPNO-CC
  • Cholesky Decomposition techniques:
    • Full CD, atomic CD, atomic-compact CD for Fock-matrix construction and 4-center integral transformation

Electronic-Structure Methods: Excited States, Electron Transfer, Ionization:

  • TDDFT/TDA/CIS/TDHF:
    • canonical, subsystem TDDFT, LMO-based TDDFT, simplified TDDFT/TDA, various orbital-space restriction schemes
  • LR-CC2, CIS(Dinf), ADC(2)
  • GW and BSE
    • full analytic, contour deformation, analytic continuation
    • with and without environmental screening
  • FDE-ET and FDE-diab
  • Diabatization procedures: Multistate FED/FCD

Properties and analysis tools:

  • linear electronic absorption and ECD, oscillator strengths (dipole-length, dipole-velocity), rotatory strengths
  • (standard and damped) response solver for frequency-dependent polarizabilities and optical rotation
  • energy decomposition analysis (EDA)
  • single-exponential decay detector (SEDD), density overlap regions indicator (DORI)
  • direct orbital selection for automatic active-system definition in embedding
  • population analysis:
    • Mulliken, intrinsic atomic orbital (IAO), HIrshfeld, Becke-grid based
  • orbital localization:
    • IBO, Foster-Boys, Edmiston-Ruedenberg, Pipek-Mezey, non-orthogonal LMOs, template-based ("orbital alignment")

Technical:

  • Compilation now possible on OSX and Linux

 

 

 

MOVIPAC:

Our group contributes to MOVIPAC, which is a meta-program for massively parallel standard and inverse calculations of vibrational spectra. It combines the two programs SNF for parallel semi-numerical frequency analyses and AKIRA for inverse, mode-tracking type calculations. "Mode-tracking" referes to the fact that this program allows to specificially determine only those normal modes (and associated frequencies/intensities) which show maximum similarity to a set of intuitive input or "guess" normal modes provided by the user. Such guess modes can be, e.g., specific bond stretch or angle bending motions, or they can be based on other descriptors, like hypothetical modes of maximum intensity in infrared or Raman spectra ("intensity tracking").

MOVIPAC is maintained at ETH Zurich and can be obtained here.

The MOVIPAC package is described in the following publication:

T. Weymuth, M. Haag, K. Kiewisch, S. Luber, S. Schenk, C. Jacob, C. Herrmann, J. Neugebauer, M. Reiher, MoViPac: Vibrational Spectroscopy with a Robust Meta-Program for Massively Parallel Standard and Inverse Calculations, J. Comput. Chem. 33 (2012), 2186.