November 14, 2021
- Add tools for preparing the Gaussian oniom input files, e.g.:
- momap_geninp.exe -oniom
- 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.
- 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.
March 31, 2021
- Add band-like mobility calculation for transport module (in devel stage).
- 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.
- 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
- 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.
- 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.
- 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
- 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.
- 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.
- 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
- 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 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
- Add the transport module
MOMAP Version 0.2.005
November 29, 2014
- 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
- Debug for Dushinsky Calculate
MOMAP Version 0.2.003
June 17, 2014
- 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