Copyright © 2002–2017 by A. Miyoshi
GPOP - Revision History
GPOP - Revision History
Rev. 2013.07.15m7 (latest)
- (m1) Corrected a bug in .i97 file output. (Aug. 12, 2013)
- (m2) Modified to handle Gaussian 09 D.01 outputs. (Dec. 21, 2013)
- (m3) Increased the maximum line length for input (256 to 4096). (Jan. 30, 2014)
- (m4) tstrate: Corrected a problem of in the tunneling correction,
that may occur with small imaginary frequency. The author thanks Dr. Kanno
in Nagoya Univ. for pointing out this problem in RRKMTH in SSUMES distribution.
prepum: Changed to disable tunneling correction automatically when the
threshold energy is lower than the product energy. (May 12, 2014)
- (m5) prepum: Corrected a bug that a channel with exactly the same energy
with another channel is ignored. The author thanks Dr. Matsugi in AIST for
pointing out this problem and suggesting the correction for source codes.
prepum: Corrected a bug that, for linear molecules, rotational constants and
internal rotor specifications are not correctly set. The author thanks Prof.
Oguchi in Toyohashi Univ. of Technology for pointing out this problem.
(Oct. 23, 2014)
- (m6) Added
'-txt' option to gpop1scf. (Dec. 17, 2014)
- (m7) Maintenance of vibrational scaling factors.
Now, the default for unknown methods are .97(vib), .99(zpe), and .99(gt). (Aug. 23, 2016)
- (m8) Modified to handle Gaussian 16 A.03 outputs. (Sep. 5, 2017)
- Now, the gpop4thf program comes with seamless post-processing
programs pac99 and c97to7 which generate a widely-used
NASA 7-coefficients polynominal format file. See the manual of
gpop4thf for details.
- Added gpop2mlp which processes MOLPRO frequency job outputs.
elState keys to gpop3tst.
- Revised internal physical constants and conversion factors based on
- (m1) Modified to be able to accept Gaussian 09 output.
- (m2) Fixed a bug in reading G09 CBS-QB3 energy.
This is still experimental and bug reports are welcome.
- (m3) Added an optional 3rd argument to
collPair key for
- (m4) An option of gpop4thf was added to output a .lst
file to prepare NASA 7-coefficient
thermodynamic data (used in Chemkin etc.) by THERMFIT program by
- (m5) Fixed incorrect atom/vib-mode numbering in some messages.
- (m6) Maintained makefiles for GCC4 and MinGW/MSYS. (Mar. 12, 2012)
- (m7) Added B3LYP/6-311(2D,D,P) entry in the frequency scaling factor table. (Aug. 21, 2012)
to modify the vibrational frequency scaling factors in gpop3tst.
- Added a function to customize vibrational frequency scaling factors
using a library file
- Added modified-Arrhenius fit to tstrate.
- A bug that tstrate fails to calculated Eckart tunneling
correction factor in some cases was fixed.
- (bf1-Feb. 8, 2010) A bug that gpop1scf fails when processing a Gaussian job output
generated with a
NoSymm keyword was fixed.
- (bf2-Feb. 13, 2010) Corrected a bug in equilibrium-constant-only calculation in tstrate.
- (bf2-Feb. 13, 2010) Fixed a minor bug in gpop3atm.
- Added "
tempGauChebGrd" key in temperature
input (tstrate, vtst, prepum, and gpop4thf).
- (bf1-Dec. 14, 2009) A bug that uninitialized members cause problem in
gpop3atm was corrected.
- (bf2-Dec. 21, 2009) A bug that gpop1scf cannot properly recognize
the mothod of frequency job in some (rare) cases was corrected.
- Added several new options to prepum.
- A program vtst for variational TST calculations was released.
- A bug in reading CBS-QB3 E(0 K) was fixed (gpop1scf).
- Added an option to gpop1scf, to generate
.xyz" file which can be read from other
quantum chemical calculation / molecular viewer programs.
- Changed the contents of the default "
template file generated by gpop1scf.
useSCFenergy+ZPE" is set by default for all
SCF level calculation. For CBQ-QB3 jobs, CBS-QB3 E(0 K) is set
energyTST" keyword, by default.
- Added a new parameter
V0 to hindered rotor input
- A program prepum which prepares UNIMOL input was released.
- Now gpop1scf creates a .mod template file named
"basename.mod". Only when it is already exists,
template file is created with a name "basename_.mod".
- Supported elememts were extended to Ba (atomic number = 56).
[Earlier revisions supported H–Ca (atomic number = 1–20)
- A program introt was released.
- First beta-release of GPOP.