GPOP - Revision History

Rev. 2022.01.20m1 (latest)

Corrected the number of optical isomer for C_i point group to be 1. (Feb. 9, 2022)

Rev. 2022.01.20

Added Arrhenius and modified-Arrhenius fits to vtst.
Added mass-balance check to tstrate and vtst.
Revised internal physical constants and conversion factors based on CODATA 2018.

Rev. 2013.07.15m10

(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)
(m9) Futher modified to handle Gaussian 16 outputs. (June 6, 2018) The author still has little experience with Gaussian 16, and bug-reports especially with use with Gaussian 16 are welcome.
(m10) Modified to handle MOLPRO 2019 outputs. (Sept. 17, 2020) The author has little experience with MOLPRO 2019, and bug-reports are welcome.

Rev. 2013.07.15

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.
Added pntGrp and elState keys to gpop3tst.
Revised internal physical constants and conversion factors based on CODATA 2010.

Rev. 2010.02.14m7

(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 prepum input.
(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 Prof. Bozzelli.
(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)

Rev. 2010.02.14

Added scaleFactVib and scaleFactZPE keys to modify the vibrational frequency scaling factors in gpop3tst.
Added a function to customize vibrational frequency scaling factors using a library file $GPOP_LIB/methods.dat.

Rev. 2009.12.29bf2

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.

Rev. 2009.12.08bf2

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.

Rev. 2009.11.11

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).

Rev. 2009.08.12

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 ".mod" 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 by "energyTST" keyword, by default.
Added a new parameter V0 to hindered rotor input of gpop3tst.
A program prepum which prepares UNIMOL input was released.

Rev. 2007.11.19

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".

Rev. 2007.05.24

Supported elememts were extended to Ba (atomic number = 56).
[Earlier revisions supported H–Ca (atomic number = 1–20) only.]

Rev. 2006.08.23

A program introt was released.

Rev. 2005.10.26

First beta-release of GPOP.