FMO code release history


Version 5.2, released in Oct 2016.
FMO-ROHF and FMO-UHF combined with PCM (H. Nakata).
FMO/FDD: Hessian, IR and Raman spectra for FMO/FDD (H. Nakata).
FMO-DFTB3 and SCZV for FMO-DFTB (Y. Nishimoto, H. Nakata).
FMO-DFTB Hessian (Y. Nishimoto, H. Nakata).
FMO3/SCZV (S. Pruitt, H. Nakata).
FMO-DFTB/PCM (Y. Nishimoto).
FMO-ROHF Hessian (H. Nakata).
FMO-DFT Hessian (H. Nakata, F. Zahariev).
FMO/IRC (H. Nakata).
FMO-UMP2 energy (H. Nakata).
FMO/SA (subsystem analysis).
ECP may be used in FMO (H. Nakata).

Version 5.1, released in Jan 2015.
Dual basis method for auxilliary polarisation (FMO/AP).
FMO-ROHF analytic gradients (H. Nakata).
FMO-UHF Hessian (H. Nakata).
Analytic FMO-DFT gradient (K. Brorsen, F. Zahariev, H. Nakata).
RESPPC approximation for FMO-RHF and FMO-UHF Hessians (H. Nakata).
FMO-UDFT approximate gradients and FMO-UTDDFT energies (H. Nakata).
FMO Raman activities (H. Nakata).
FMO2-DFTB2 (Y. Nishimoto).
FMO/MM (N. Asada, K. Kitaura).
Multiple open-shell fragments in ROHF and UHF (H. Nakata).
MEP (molecular electrostatic potential) calculation in FMO.

Version 5.0, accepted to the main development version (mid 2013).
(because there was no production GAMESS update since May 2013, this version is also not released, and it is likely that it will never be).
Analytic FMO Hessian (H. Nakata and T. Nagata)
Transition state search with FMO.
Internal coordinates DLC may be used with RUNTYP=OPTIMIZE in FMO (H. Nakata).
RO-PIEDA (L. Slipchenko)

Version 4.3, released in Dec 2012.
FMO-UHF (H. Nakata).
EFMO for covalently connected fragments (C. Steinmann).
Analytic gradients for approximate ESP (T. Nagata).
Multipole accelerated FMO (C. H. Choi).
Solute-solvent interaction energy analysis IEA for FMO/EFP (T. Nagata).

Version 4.2, released in May 2012.
PIEDA/PCM
Energy and analytic gradient for FMO/PCM<1> with RHF and MP2 (T. Nagata).
FMO-ROHF approximate gradient.
Analytic gradient for FMO2-MP2 and FMO/EFP (T. Nagata).
Molecular dynamics for FMO (T. Nagata).
Some improvements for massively parallel runs (H. Umeda).

Version 4.1, released in May 2011.
FMO/FD and FDD
Analytic gradient for FMO2-RHF (T. Nagata)

Version 4.0, released in Oct 2010.
Screened and ESP-derived point charges in FMO
EFMO (C. Steinmann)

Version 3.3, released in March 2010.
FMO-TDDFT gradient (M. Chiba),
FMO/PCM gradient (H. Li)
FMO/F

Version 3.2, released in Jan 2009.
FMO-TDDFT/PCM (M. Chiba),
more accurate FMO gradient (T. Nagata)
FMO/MCP (T. Nagata)
FMO/EFP (T. Nagata)
FMO/AFO

Version 3.1, released in Dec 2007.
FMO-TDDFT (M. Chiba),
disk-based MP2 gradient (K. Ishimura), which is also useful for FMO.

Version 3.0, released on Mar 30, 2007.
PIEDA
FMO3-MP2
FMO/EFP
parallel FMO-CCSD(T)
Improved approximations.
Improved DFT convergence.

Version 2.1, released on Jan 19, 2006.
FMO/PCM (solvation model)
Minor improvements, including fragmentation check and some properties.
Check for the following release date in GAMESS: [27 JUN 2006 (R5)] or later to obtain the fully documented FMO/PCM.

Version 2.0, released on July 26, 2005. Additional features:
FMO3-CC
FMO2-MCSCF
MFMO (Multilayer FMO)
A better (secondary school level) geometry optimisation for FMO.

Version 1.0. Released in June 2004. Included:
FMO3-RHF
FMO3-DFT
FMO2-MP2
Simple (kindergarten level) geometry optimisation for FMO