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10 November 2008 |
Allow for uncommon Lewis structures, Ti, Zr, and Hf in MOZYME. Fix bug in ROHF gradients of a single atom. Version 8.315 |
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6 November 2008 |
Add monodentate Zinc to elements available for use by MOZYME. Version 8.311 |
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5 November 2008 |
Add Platinum to elements available for use by MOZYME. Version 8.310 |
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4 November 2008 |
New keywords: RE-LOCAL, REORTHOG Version 8.309 |
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1 November 2008 |
NEW MOPAC: MOPAC2009, BETA VERSION New keywords: ALLBONDS, CHAINS, CHARGES, CUTOFF, EIGEN, GEO_REF, LEWIS, RESIDUES, RAPID, RESEQ, PDBOUT, START_RES, MOZYME, PDB, PDB=(text), XENO Version 8.303 |
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27 October 2008 |
Gradients added to AUX file Version 8.301 |
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13 October 2008 |
Sparkles added for PM6 elements La, Ce, Pr, Nd, Sm, Eu, Gd,
Tb, Dy, Ho, Er, Yb, and Lu (To use these, add keyword SPARKLES) Termination dialogue removed. Error in working of "+" keyword corrected. Version 8.287 |
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23 July 2008 |
Criterion for zero degree torsion decreased from 4x10(-4) to
4x10(-5) Angstroms (Caused gradient errors of ~0.1 kcal/mol/A) Re-oriented geometries in FORCE calculation printed to AUX file Definition of linear molecules in THERMO calculation improved (Large molecules were all defined as linear) Version 8.205 |
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15 July 2008 |
SYMMETRY with STATIC generated faulty output. Atomic corrections added to polarizability of MNDO, AM1, and PM3. Version 8.197 |
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28 May 2008 |
Symmetry of M.O.s added to FORCE AUX file, Version 8.148 |
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16 May 2008 |
Fault in atom 3 if "z" coordinate was exactly 2.0 corrected, Version 8.137 |
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29 April 2008 |
Fault in geometry optimization that caused an infinite loop fixed. Version 8.119 |
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31 March 2008 |
Format for AUX extended to handle up to 9999 orbitals Bug in ENPART for transition metals corrected. Version 8.087 |
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27 March 2008 |
THERMO properties now use all vibrations (Previously
vibrations < 100 cm(-1) were ignored) Many small changes to format statements made. Several internal inconsistencies corrected - HoF should change by ~0.0001 kcal/mol Infinite loop in POLAR corrected |
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1 February 2008 |
Fault in beta M.O.s in <file>.mgf corrected. AUX(0) keyword extended to AUX(n), where n is the output channel number for changing geometry |
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17 January 2008 |
AUX(0) now outputs changing geometry to STDOUT (for use by
GUI's) Information on BONDS and HESSIAN now added to AUX file SINGLET and UHF with odd-electron systems is now flagged as a fault Many static and dynamic arrays now made allocatable - reduces memory demand Array bounds errors in COSMO corrected |
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16 November 2007 |
Localized M.O.s added to
MGF
file Faulty error message in the L-BFGS optimizer corrected L-BFGS now the default geometry optimizer for systems with 2000 or more variables Keyword EF modified Keyword LBFGS added |
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22 October 2007 |
Full reference for PM6 added: J. J. P.
Stewart, J. Mol. Mod., 13, 1173-1213 (2007) Version 7.295 |
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17 October 2007 |
New keyword "RHF".
Units added to beta and gamma in POLAR Localized M.O.s added to AUX file Version 7.290 |
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3 October 2007 |
Keyword "OPT-S" now works. New version of MOPAC2007 suitable for use with ChemBio3D made Version 7.276 |
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19 September 2007 |
PM6 Ce(3+) added
as sparkle Last "d" atomic orbital re-named "xy", was "xz" In gpt files first virtual one-electron eigenvalue was missing Formatting of vibration analysis corrected (some lines has two spaces missing) PM6 reference added Version 7.262 |
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10 September |
On-line
PM6 journal article,
supplementary material The pKa calculation has been updated. Add phase-lock to normal modes (Helps reduce platform dependence) Add reduced masses to vibrational analysis Several formats changed to allow for larger numbers (atoms, NLO beta and gamma, etc.) Version 7.253 |
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9 August 2007 |
Bugfix: ESP was giving faulty results when
charged species were used Restrict PMEP to AM1 calculations Add journal reference to PMEP, send PMEP output to correct file Remove keywords DIPOLE, DIPX=n.nn, DIPY=n.nn, and DIPZ=n.nn (They had never worked!) Restrict lower bound of dielectric constant to 1.00 (Vacuum) Allow SYMMETRY to be used in defining geometry of a DRC or IRC Extend formats to allow up to 999 atoms Add memory error bugtraps Restrict translation vectors to be at the end of the Z-matrix Version 7.221 |
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19 July 2007 |
A fault that prevented the DRC restart has
been fixed. Tabs now allowed in data sets. Format of vibrations extended from 99 atoms to 999. Suppress generation of *.solid file. Increase default steps in geometry optimization from 1000 to 2000. Print energy term arising from pressure acting on volume of solid. Version 7.200 |
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3 July 2007 |
Update PM6 references from "to be submitted" to "Accepted, 6/27/2007". Add bugtrap if C.I. is too big. Version 7.184 |
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22 June 2007 |
The "+" keyword was faulty - second line of keywords was sometimes not read. Remove obsolete "pagethrow" command. Allow 0SCF with open-shell RHF. Improve output layout when active space is larger than 19 M.O.s. Kill multi-job calculation if a job has zero atoms. Version 7.173. |
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4 June 2007 |
New keyword AUX added. Format of first line of ARC geometry was faulty. Error traps added to C.I. Possible fault in pKa of acetylacetone fixed. Version 7.155 |
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7 May 2007 |
A fault in the printing of Cartesian symmetry functions has been corrected. Version 7.127 |
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11 April 2007 |
More modifications to GRAPHF. Version 7.101 |
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3 April 2007 |
Add data to GRAPHF output to allow Jmol to recognize file. Version 7.093 |
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30 March 2007 |
Faults in read and print of Gaussian format fixed. Parameters for copper updated (CuCl4(=) now planar, was Td). Version 7.090 |
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13 March 2007 |
PM3 sparkle parameters for all lanthanides added (Contribution from Prof. Simas's group at the U. of Pernambuco). Parameters for Ca minerals updated. Version 7.075 |
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13 March 2007 |
Diatomic parameters for aluminum-silicon interaction were missing, results for aluminosilicate minerals was nonsense. Version 7.072 |
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7 March 2007 |
Fault in SADDLE when BFGS was used in LINUX version. Formatted GRAPH output added (use keyword GRAPHF). Version 7.066 |
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6 March 2007 |
Fault in input of Gaussian format Z-matrix fixed. Notes in data sets now output in ARC files. Version 7.065 |
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5 March 2007 |
Keywords OPT-C, OPT-N, and OPT-O written. Version 7.064 |
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2 March 2007 |
The message "1SCF WAS SPECIFIED..." was being printed when it shouldn't be. Version 7.061 |
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1 March 2007 |
"days remaining" added, number of characters in atom labels increased to 38 (was 14). Version 7.060 |
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27 February 2007 |
Unwanted files (<file>.temp and <file>.31) now deleted. The SYBYL function added. A bug in the GRID and a bug in MECI corrected. Version 7.058 |
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22 February 2007 |
A fault in the layout of the GRID was found and fixed. A fault in reading Z-matrix lines of 81-119 characters was found and fixed. Version 7.053 |
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20 February 2007 |
Fault in PATHS found and fixed. Version: 7.051 |
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18 February 2007 |
AM1 Lanthanide sparkles were faulty. Now corrected. Version: 7.049 |
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12 February 2007 |
The variant of keyword ROOT was faulty. "ROOT=n" worked, but, e.g., "ROOT=3T2g" did not work. The associated density matrix was faulty. If you use the variant "ROOT=n<Irreducible Representation> form, then download the latest version. |
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6 February 2007 |
An error would occur in large systems when the Solvent Accessible Surface was being calculated. This has been corrected. If your jobs crash with the message "Unable to allocate memory in subroutine COSINI", download the latest version. |
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26 January 2007 |
COSMO with UHF for systems with <S**2> > 0.0 were faulty. If you are calculating UHF open-shell solvated systems, download the latest version. |
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26 January 2007 |
Very large systems caused a stack overflow.
The faulty array was changed from dynamic to allocatable. If you get
the message: forrtl: severe (170): Program Exception - stack overflow MOPAC2009.exe 00466B70 PRJFC 1145 ef. F90 download the latest version. |
Any bugs reported will be corrected as quickly as possible.
Copyright 2007, Stewart Computational Chemistry.