Release Notes


MOMAP 2021B

November 14, 2021

New features

  • Add tools for preparing the Gaussian oniom input files, e.g.:
    • momap_geninp.exe -oniom
    • momap_preponiom.exe

Improvements

  • Add scf=(maxcycle=100,xqc) to the generated RE SP .com files with Transport calculation.
  • Increase array size and fix output width issue with kpoints.x with band-like transport calculation.
  • Improve numfreq calculation with accuracy and oniom support.
  • Improve QC termination state check.

Bug fixes

  • Fix Q-chem nacme unit issue, as the nacme with Q-chem is in A.U. already,  rather than in 1/Angstrom, thus no need to divide by 0.529.
  • Fix incomplete atomic mass list issue with numfreq calculation.
  • Fix numfreq fchk MO coeffients reading with mo(nbsuse, nbasis) rather then mo(nbasis, nbasis) as nbsuse is not always equal to nbasis.
  • Fix ORCA nacme file reading and data handling issue.
  • Other minor fixes.

MOMAP 2021A

March 31, 2021

New features

  • Add band-like mobility calculation for transport module (in devel stage).

Improvements

  • Increase evc.cart.dat lam output width, thus avoid progrom failure  due to too large lam values.
  • Add some new control parameters, e.g., output_level etc.
  • Re-arrange output files in data directory for transport calculation.

Bug fixes

  • Fix cif file handling issue
  • Fix issues in pysoc calculation
  • Fix oniom file input and output issue
  • Fix Q-Chem NACME unit issue
  • Fix ORCA output parsing issue

MOMAP  Version 2020B

October 16, 2020

New features

  • Reorganization automatic classification and display.
  • INDO support for rapid calculations of large systems.
  • Numerical calculation of transition dipole moments for single molecular/PCM model.
  • Numerical calculation of transition dipole moments for QM/MM model.
  • Automatic calculation of reorganization from quantum chemistry calculation results.
  • Support for ORCA QC package.
  • Support for TeraChem (partially finished). To do: TeraChem lacks NACV or NACME output (expected future version feature of TeraChem)
  • Add V_dynamic_disorder to handle transferintegral disorder, VH*-dyn.dat and/or
    VL*-dyn.dat should be added in data directory.
  • Add HOMO/LUMO dynamic disorder, HOMOLUMO*-dyn.dat should be added in data directory.

Improvements

  • Output oniom input files by setting the 4th bit up (0x08) with parameter data_mol_output_level.
  • Solve the time-consuming problem of reading log file with QM/MM calculation.
  • Add parameter data_mol_output_level to control output of molecular files, default to 0, output files for only one molecule. Setting to a value larger then 0 will output files for all molecules.
  • Reorganize the output data structure, esp., under data directory.

Bug fixes

  • Fix Nonadiabatic couping with empty Electric Field, if the Electric Field is empty, then use ‘Center Atomic Nonadiabatic Coup’ as search string.

MOMAP Version 2020A

March 31, 2020

New features

  • Integration of pysoc to momap.inp, e.g., do_pysoc = 1; &pysoc … /,  put needed outputs to file pysoc_out.dat, other files are moved to data directory.
  • Add job_slot_limit parameter for job control in HPC environment, e.g.,  if set to 4, means we can run a maximum of 4 jobs at most.
  • Add RE_use_neutral_chk parameter in transport calculation, to optimize anion and cation state geometry from chk output of neutral state geometry if set to 1.
  • Add RE_calc_lambda_4P parameter, to do four point reorganization energy calculations if set.
  • Integration of PySOC package.
  • Integration of Dalton 2018.0 package.
  • Add use_evc_dint = 1 to use evc.dint.dat for NM calculation if the calculated reorganization energy is found too large.
  • Add use_moo flag to control if Zindos uses moo_overlap.exe to do quick calculations. If use_moo is not set (default to 0), then Zindos is done with normal HL calculations.

Improvements

  • Add thinfilm transport calculation support.
  • Add ZINDO support for rapid calculations of large systems.
  • Extend output of transport_gatherdata.exe.
  • Support for multiple QM/MM input formats, can be empty space delimited, or comma delimited (e.g., when geom=check is used in Gaussian input file).
  • Output mol*_neighbors_mid.cif for molecular identification, a virtual atom  (mol_id) is added at the Center Of Mass (COM).
  • Add plot_transint_V.py to plot neighbor’s mols with transfer integral values.
  • Add utilities transport_cif2mol.exe, transport_cif2gjf.exe and transport_cif2xyz.exe etc.
  • Add ratetype and evc_type option check, thus avoid input typo error.
  • Add Output hoprates.dat in MC run directories.
  • Add gnuplot scripts to directly generate png files (pngcairo terminal).
  • Add applied electric field support in hoprate calculation.

Bug fixes

  • Fix python 3 compatibility issue, now MOMAP works with both python 2 and 3.
  • Fix manager scripts momap (old style) and momap.py.
  • Fix jobidstr of transport_prepare.exe to dynamic allocation to avoid out of memory bound.
  • Fix chargetype input option, now ‘a’, ‘e’ or ‘h’ option works correctly.
  • Fix IEEE_OVERFLOW_FLAG IEEE_DENORMAL issue, delete unused InvZ which results in too large a value that a double can hold.

MOMAP Version 2019B

October 9, 2019

New features

  • Support enlarged unitcell system, preparing for amorphous system.
  • Add parameter nodelist for scheduling systems.
  • Add various handy scripts in scripts directory.
  • Add normal termination check from QC calculations.
  • Imaginary frequency check from QC calculations.
  • Add transport_cif_split.exe, transport_cif_expand.exe etc. for input crystal file manipulation.
  • Add env.sh and env.csh for running environment settings, user can use the environment setting in, for example, ~/.bashrc.
  • Improve installation with user input for installation path, thus MOMAP  package can be installed to any location.

MOMAP Version 2019A

May 8, 2019

New features

  • New python version job manager momap.py.
  • Reasonableness check to reorganization calcuation.
  • Add interface to Q-Chem package.
  • Support of QM/MM calculations, e.g., the Gaussian oniom model.
  • Transport mobility calculation with multi-component system.
  • Transport module rewritten in C/C++ and python.
  • Transport module supports cif with all space groups.
  • Transport module supports commonly used scheduling systems, e.g.,  LSF, PBS, SLURM and LOCAL.
  • Significant performance improvement to transport module, now a normal tranport run can be finished in less than 10 minutes depending on the computing power.

MOMAP Version 1.0.0

April 14, 2017

New features

  • Add the transport module

MOMAP Version 0.2.005

November 29, 2014

New features

  • Add the dimer spectra and rate codes which based on Correlation functions and Fourier transform
  • Add the dimer spectra0 code which based on the  sum of states

MOMAP Version 0.2.004

November 23, 2014

New features

  • Debug for Dushinsky Calculate

MOMAP Version 0.2.003

June 17, 2014

New features

  • Add the support for quadruple precision algorithm in the codes of ic and spectra.
  • Add spectra0 code which can calculate zero temperature absorption and fluorescence spectra in displaced-distorted Harmonic oscillator approximation
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