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Updates and additions log for POTLIB |
Date |
Summary of update or addition |
Contributor |
| October 15, 2015 | A new O+CH4 PES (ch4o-2014) was added. | J. Espinosa-Garcia |
| November 11, 2014 | Two potentials were added: NH3OH (nh3oh-2013) and NH3Cl (clnh3-2012). | J. Espinosa-Garcia |
| 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. |
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| 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 DEGSDR(i)=pdot(i)*0.0201723d0was changed to DEGSDR(i)=pdot(i)*0.03812D0 * 0.52918d0The use of low precision unit conversions caused difficulties when comparing analytic and numerical gradients. |
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| 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. |
A. W. Jasper |
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