Updates and additions log for POTLIB


Summary of update or addition


December 16, 2013 The N4 n4pes_L-IMSL-G_v1 potential was added. Jason D. Bender
December 9, 2013 The revised N4 potential n4pes-gpip-v2 was added. Ke R. Yang
May 24, 2013 The N4 n4pes potential was added. Ke R. Yang
January 27, 2011 The ch52008 CH5 and nh42009 NH4 potentials were added. J. Espinosa-Garcia
September 8, 2011 The ch5jg and ch5jg2001 potentials were identical, and ch5jg was removed.

BUGFIX: A bug related to the order of the H atoms in the ch5jg2, ch5jg2001, and ch5jg2008 potentials was corrected.
July 17, 2011 The Schwenke Partridge T8 methane potential (ch4T8) was added.  
July 17, 2011 BUGFIX: The following change was made in 7 CH5 potentials: ch5jg, ch5jg2, ch5jg2001, ch5jg2008, ch5jj, ch5jj2, and ch5jj2001.
The line
was changed to
	DEGSDR(i)=pdot(i)*0.03812D0 * 0.52918d0
The use of low precision unit conversions caused difficulties when comparing analytic and numerical gradients.
July 17, 2011 Five H3 potentials were added: a2, a3, a4, cci, and h3_bh.  
February 24, 2010 The C2H7 potential c2h7 was added. A. Chakraborty
January 5, 2009 The AlmHn potential vbo-beta1 was corrected. M. Zhao
October 13, 2008 Two AlmHn potentials (vbo-beta1 and vbo2-beta1) have been added. M. Zhao
R. Valero
September 30, 2008 The existing NH3 potential was renamed nh3code1, and a new coding of the NH3 potential has been added (nh3code2). These potentials agree within round off, and coding 2 is faster to evaluate than coding 1. R. Valero
September 25, 2008 Four many body Ni potentials were added.
The niheam5, niheam6, and niheam7 potentials are capable of handling Ni surfaces or clusters and up to one H atom.
The nich4 potential is capable of handling Ni surfaces or clusters and a CH3 or CH4 group.
These potentials were contributed to the library by John Chuang based on earlier work by Stever Wonchoba.
J. Chuang
S. Wonchoba
September 25, 2008 Notes were added to several Al potentials (reMeiD, ER2MeiD, NP-B, NP-Bd) describing a typo in the published reference.
A. W. Jasper
September 25, 2008 A new version of the Jordan-Gilbert CH5 potential was added (ch5jg2008). This version has been cleaned up and annotated.
J. C. Corchado
September 25, 2008 A CH4+F potential was added (ch4f2006).
A CH4+Cl potential was added (ch4cl2005).
J. Espinosa Garcia
September 21, 2004 Seven many-body potentials for aluminum nanoparticles were added.
Five MCH triatomic, conical intersection potentials were added.
The HO-MM-1 molecular mechanics interface was added.
A. W. Jasper
April 15, 2004 Forty-one many-body potentials for aluminum were added. A. W. Jasper
March 3, 2004 The POTLIB-2001 calling protocol was added. This protocol is described in the original CPC paper. Several potentials that follow this protocol were added. A. W. Jasper
August 25, 2003 Eleven aluminum many-body potentials were added: HalP, PetW, SutC, Jac, CleR, Gol, BetH, ErkIV, ErkV, ErkVIII, and PeaTHT.
The HO-MM-0 calling protocol was added.
A. W. Jasper
P. Staszewski
July 16, 2003 The files ReadMe, tester.f, and venuspotlib_3.f have been updated in the VENUS subdirectory of the applications section. The file BugReport has been added
A ReadMe file has been added to the ABCRATE subdirectory of the applications section. This file replaces the abcrate.description file.
A ReadMe file has been added to the POLYRATE subdirectory of the applications section. This file replaces the polyrate.description file.
The file utility.f has been updated in the utilities section. The file BugReport has been added to the utilities section.
R. J. Duchovic
May 13, 2003 A bug in the utlity file utility.f was corrected.
The bug affected the part of the code that computes the derivatives of four-body systems.

The OH3 system oh3 was added.

A new potential energy calling protocol (4-XS) was added.
J. C. Corchado
September 10, 2002 The ch5jj2 and ch5jg2 potential routines were added. A. W. Jasper
August 5, 2002 The ch4br potential routine was added. A. W. Jasper
July 19, 2002 The reference for the ch5jj surface was updated.
Two new sections (Utilities and Applications) were added.
These sections include routines from POTLIB-2001.
A. W. Jasper
June 7, 2002 Four H3plus surfaces were added: h3plusKBNN, h3plusKBNNd, h3plusUNO, and h3plusUNOd.
A. W. Jasper
June 3, 2002 References for the following routines were added/updated:
BrH2: brh2leps
Cl2H: hcl2lep
H3: h3lsth
I2H: ihielepsa, ihielepsb
IH2: ih2rmc1d, ih2rmc3d
OH2: oh2dim, oh2pol, oh2sl
B. C. Garrett
March 1, 2002 CH5: The potential routines ch5j1 and ch5j2 were added. J. C. Corchado
February 22, 2002 CH4Cl: The routine ch4cl was updated to have a POTLIB format, and the proper reference was added.

CH4O: The ch4o98 routine had a bug and was removed. The ch4o00 routine was renamed ch4o01. The ch4o95 routine was renamed (and replaces the old) ch4o98. References were added.

GeH5: The proper reference was added.

SiH5: The routine sih5-1 contained a bug and was removed. The reference was added to sih5-2.

CH5: The routine ch5jj was updated to have a POTLIB format, and references were added to both ch5jj and ch5jg.

NH4: The proper reference was added to nh4.

CH4OH: The proper referece was added to ch4oh.

The potlib interface was updated to allow searches for systems with seven bodies.
J. C. Corchado
January 14, 2002 The U of MN online version of POTLIB was combined with POTLIB-2001 version 1.0 to create POTLIB-online.

The following new routines were added to POTLIB-2001 at this time:
Twelve ALC routines: chc, chc5m0, chc6m0, chc7m0, chc7m1, chc7m10, chc7m4, chc7m5, chc7m7, chc7p2, chc7p3, chc7p5.
One BrH2 routine: brh2secd.
Three ClH2 routines: chl2dima, clh2dims, clh2g1.
One FH2 routine: fh25av.
Three H3 routines: h3bkmp, h3bkmp3, h3sth.
Three LiFH routines: LiFHd, LiFHJ, LiFHJS.
Three MXH routines: MXH_SBd, MXH_SLd, MXH_WLd.
Two NaFH routines: nafh2d, nafh2v.
Three NaH2 routines: nah26_der, nah2_7ld, nah2_7sd.
A. W. Jasper

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