| January 2014 | When an Nvidia Fermi or Kepler GPU chip is present, versions of MOPAC labeled "CPU+GPU" will automatically use that chip. For details, see GPU (data-sets). New or changed keywords: PRTCHAR, NOGPU, XENO. Version 14.014. |
| 27 November 2013 | A bug in the Windows version that slowed it down has been corrected. The Windows versions now run about six times faster. The 32-bit version of Windows MOPAC runs about 25% faster than the 64 bit version. |
| 4 November 2013 | A new web-page has been written that discusses various topics relating to MOPAC. |
| 2 November 2013 | Cartesian coordinates now printed (again) in <file>.out. Version 13.306. |
|
13 September 2013 |
PM7 Mg-N core-core term modified. Version 13.284. |
|
1 September 2013 |
Linux 32 and Linux 64 bit versions available - see Downloads |
|
26 August 2013 |
Journal references for Ln(3+) RM1 and PM7 updated, DRC format updated. Version 13.236 |
|
21 August 2013 |
A fault that caused the wall-clock time to reset to zero at 1:00 am has been corrected. New keyword THREADS added. Version 13.234 |
|
25 July 2013 |
Modifications have been made to reduce the computation time. For some large systems, MOPAC now runs over 100 times faster, see details. 64 bit versions supported for Windows, Linux, and Mac, 32 bit versions available for Windows. Version 13.204 |
|
1 June 2013 |
Programs MOPAC2012, Makpol, and BZ updated to allow band structure of electronics and phonons to be modeled. Windows only Version 13.149W |
|
23 May 2013 |
Default oxidation number for lead (Pb) used in MOZYME set to +2, was +4. Version 13.143 |
|
16 May 2013 |
A new keyword, QMMM (alt: MOL_QMMM) is provided to allow including environmental effects in QM/MM calculations. Version 13.136 |
|
23 March 2013 |
A fault in H2 when both atoms are on the "Z" axis has been corrected. Version 13.113 |
|
13 March 2013 |
New web-page specifically dealing with proteins. Minor changes to improve formats and correct small errors. Version 13.071 |
|
28 February 2013 |
Several changes made to the recognition and printing of PDB files. Keywords XENO, RESIDUES, and START_RES have been re-defined. Version 13.059 |
|
5 February 2013 |
Keyword XENO re-defined, several changes made to improve reading of PDB files and detect errors in PDB files. Version 13.036 |
|
6 January 2013 |
PM7 reference updated: "Optimization of Parameters for Semiempirical Methods VI: More Modifications to the NDDO Approximations and Re-optimization of Parameters", J. J. P. Stewart, J. Mol. Mod., 1:32, 19 (2013). See : PM6, PM6-solids, and PM6-proteins. Version 13.006 |
|
30 December 2012 |
A fault that prevented proteins fully optimizing has been fixed. Version 12.365 |
|
21 December 2012 |
A new keyword, ADD-H, adds hydrogen atoms to
an organic compound, in particular a PDB file.
Two errors in atom labels for Trp have been corrected. PM7 article published. See also PM6, proteins, and solids. Version 12.356. |
|
1 December 2012 |
Sparkle-RM1 elements La - Lu (Z = 57 - 71) added. Version 12.336. |
|
5 November 2012 |
Sparkle-PM7 elements La - Lu (Z = 57 - 71) added, increasing the total number of elements in PM7 to 83 . Sparkle-PM7 gives good results for geometries of lanthanide complexes and solids. Version 12.310. |
|
27 October 2012 |
A fault in the "MOPAC for Windows" academic password control has been fixed. The reference for PM7 has been updated to "accepted" Version 12.301. |
|
16 October 2012 |
Dispersion corrections for solids were dependent on the size of the unit cell used. This fault has been corrected. Version 12.290. |
|
26 August 2012 |
A fault when Environmental Variables were used to specify the location of MOPAC2012.exe has been corrected. A total of over 4500 users took part in the beta test. Version 12.239. |
|
9 July 2012 |
About 2300 downloads of beta test. No faults reported. Beta test will be terminated early, at the end of July, unless there are enough faults reported to justify the original date |
|
22 June 2012 |
About 1500 downloads of beta test. PM7-TS method updated and PM7-TS web-page updated TURBOMOLE input now supported. Faults in PM7_accuracy web-page corrected. |
|
14 June 2012 |
About 600 downloads of beta test. No changes made to executables. PM7_accuracy updated. |
|
2 June 2012 |
New keywords: PM7 and PM7-TS. For details, see PM7_Accuracy. Version 12.153. |
|
3 February 2012 |
Expiry date of Academic version of MOPAC2009 re-set to December 31 2012 Version 11.366. |
|
8 January 2012 |
Expiry date of Academic version of MOPAC2009 set to March 31 2012. Availability of MOPAC will not be affected. Version 11.091. |
|
8 February 2011 |
New keyword: PM6-DH+, allows geometries of hydrogen-bonding systems to be optimized using H-bond corrections. Version 11.038 |
|
7 December 2010 |
A fault involving NOANCI with MOZYME has been corrected. Version 10.340 |
|
24 November 2010 |
Cartesian coordinate range extended to +/-9999 Angstroms. With
GRAPHF, M.O.s for Jmol limited to +/- 8 about the HOMO-LUMO gap unless
ALLVEC is specified. Version 10.328 |
|
4 November 2010 |
AUX(0) did not re-direct output to channel "0". Version 10.308 |
|
15 October 2010 |
A bug in AUX re-directed optimizing geometry has been corrected. Re-orientated geometry in FORCE calculation now written to AUX. Version 10.288 |
|
8 September 2010 |
Units of heat of formation changed from KCAL to KCAL/MOL and from KJ to KJ/MOL. Version 10.251 |
|
2 June 2010 |
Net charges on residues are now printed when non-standard residues were present. Version 10.152 |
|
15 April 2010 |
A bug in calculating eigenvectors from MOZYME COSMO calculations has been corrected. Version 10.104 |
|
9 February 2010 |
Keyword PM6-DH2 re-activated. Version 10.040. |
|
28 January 2010 |
DRC and IRC added to AUX file. Automatic correction of net charge in MOZYME extended to multi-calculation jobs. Version 10.027. |
|
14 January 2010 |
Number of chains allowed in a protein has been increased to 100. An intermittent error in CG1 and CG2 in Ile has been fixed. Carboxylic acid -OH now labeled OXT. Increase number of neighboring ions allowed from 10 to 100. Version 10.014 |
|
18 December 2009 |
Use of the new keyword PM6-DH2 has been delayed. |
|
17 December 2009 |
New keyword PM6-DH2 improves dispersion and hydrogen-bonding energies. Version 9.351 |
|
9 December 2009 |
A bug with reaction paths involving Cartesian "y" and "z" coordinates being printed incorrectly has been fixed. Version 9.341 |
|
29 October 2009 |
New keywords MINI, ALT_A=A and ALT_R=A. Version 9.302 |
|
8 October 2009 |
Print information on salt bridges in proteins. Remove requirement that moving atoms be at the start of the data set in a FORCETS calculation. Version 9.281. |
|
28 September 2009 |
PDB output of Trp corrected, terminator bug fixed, residues can now start from zero. Version 9.271 |
|
18 September 2009 |
New keyword SITE=(text). All sparkles now require keyword "SPARKLE". Academic licenses re-set to expire one year after executable formed. Version 9.261. |
|
29 August 2009 |
Problems with VDWM corrected. Keyword BIGCYCLES extended to DRC normal modes. Version 9.240 |
|
30 July 2009 |
AM1 Mo added (was missing) Version 9.211 |
|
8 July 2009 |
Data needed for M.O.s when MOZYME is used now added to AUX . Version 9.189 |
|
11 May 2009 |
New keyword COSCCH. Version 9.126 |
|
13 April 2009 |
New keyword METAL. Version 9.103 |
|
10 April 2009 |
A bug in piS(r) in SUPER has been corrected. Version 9.100 |
|
9 April 2009 |
In a MOZYME calculation, the number of ligands an atom can have has been extended from 4 to 15. Version 9.099 |
|
8 April 2009 |
VDW now works with COSMO. |
|
3 April 2009 |
Major re-write of construction of Lewis structure in MOZYME. Formal oxidation states of metals used in proteins identified, along with improved diagnostics. Version 9.093 |
|
10 March 2009 |
Bug in GRAPHF when MOZYME used with large systems corrected. Number of points on a reaction path increased from 400 to 4000. Version 9.069 |
|
3 March 2009 |
Keyword AUX extended to allow
variable precision and compression. New keywords: DATA and HESSIAN. Version 9.061 |
|
25 February 2009 |
Keyword AUX extended to work with keyword MOZYME. Version 9.056 |
|
24 February 2009 |
If XENO name has exactly three letters, the default residue abbreviation will be replaced by the XENO name. Version 9.055 |
|
14 February 2009 |
Default print of COSMO area and volume extended to systems with "d"-orbitals. Version 9.045 |
|
13 February 2009 |
Fault in LBFGS resulted in too high unoccupied M.O. energy levels. Version 9.044 |
|
10 February 2009 |
Faults in AUTOSYM and PECI corrected. Version 9.041 |
|
7 February 2009 |
Correct fault in third atom when dihedral was not supplied. Remove extra parentheses in print of charged atom. Correct fault in generation of PDB structure for some non-standard residues Modify EULA to include distributors . Version 9.038 |
|
3 February 2009 |
Add printing of dipole vector to MOZYME function (was missing). Version 9.034 |
|
22 January 2009 |
Improve output in .arc and .cos files for dielectric and total energies. Correct mis-identification of terminal ALA, THR, PHE, and PRO Correct recognition of PRO backbone in PDB output Allow for substituted nitrogen on N1 of amino acid. Version 9.022 |
|
15 January 2009 |
Correct error introduced into Lanthanides on 31 December 2008. Version 9.015 |
|
7 January 2009 |
Format for Second Harmonic Generation NLO first hyperpolarizability beta values updated to handle very large SHG values ( > 1021 a.u.). Version 9.007 |
|
5 January 2009 |
Calculation of force constants of a single atom caused a
crash, now corrected. |
|
31 December 2008 |
Geometry optimization format extended
from a maximum of 9999 cycles to 999999 cycles Bond orders printed for conventional LMOs (when LOCAL is present) RE-LOCALIZE extended to geometric operations. Beta-test ended. Version 8.365 |
|
16 December 2008 |
Keyword OPT was not being recognized. Fault corrected. Overlaps in AUX file were faulty if "d" orbitals were present. Version 8.351 |
|
15 December 2008 |
By default, PDB files were converted to internal coordinates. Now the default is to convert to Cartesian coordinates. Version 8.350 |
|
10 December 2008 |
Bug in optimization labels when dummy atoms used with XYZ corrected. Version 8.345 |
|
9 December 2008 |
Formatting error in label of atom in MOZYME corrected. Version 8.344 |
|
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 |
|
6 November 2008 |
Add monodentate Zinc to elements available for use by MOZYME. Version 8.311 |
|
5 November 2008 |
Add Platinum to elements available for use by MOZYME. Version 8.310 |
|
4 November 2008 |
New keywords: RE-LOCAL, REORTHOG Version 8.309 |
|
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 |
|
27 October 2008 |
Gradients added to AUX file Version 8.301 |
|
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 |
|
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 |
|
15 July 2008 |
SYMMETRY with STATIC generated faulty output. Atomic corrections added to polarizability of MNDO, AM1, and PM3. Version 8.197 |
|
28 May 2008 |
Symmetry of M.O.s added to FORCE AUX file, Version 8.148 |
|
16 May 2008 |
Fault in atom 3 if "z" coordinate was exactly 2.0 corrected, Version 8.137 |
|
29 April 2008 |
Fault in geometry optimization that caused an infinite loop fixed. Version 8.119 |
|
31 March 2008 |
Format for AUX extended to handle up to 9999 orbitals Bug in ENPART for transition metals corrected. Version 8.087 |
|
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 |
|
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 |
|
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 |
|
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 |
|
22 October 2007 |
Full reference for PM6 added: J. J. P.
Stewart, J. Mol. Mod., 13, 1173-1213 (2007) Version 7.295 |
|
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 |
|
3 October 2007 |
Keyword "OPT-S" now works. New version of MOPAC2007 suitable for use with ChemBio3D made Version 7.276 |
|
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 |
|
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 |
|
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 |
|
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 |
|
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 |
|
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. |
|
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 |
|
7 May 2007 |
A fault in the printing of Cartesian symmetry functions has been corrected. Version 7.127 |
|
11 April 2007 |
More modifications to GRAPHF. Version 7.101 |
|
3 April 2007 |
Add data to GRAPHF output to allow Jmol to recognize file. Version 7.093 |
|
30 March 2007 |
Faults in read and print of Gaussian format fixed. Parameters for copper updated (CuCl4(=) now planar, was Td). Version 7.090 |
|
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 |
|
13 March 2007 |
Diatomic parameters for aluminum-silicon interaction were missing, results for aluminosilicate minerals was nonsense. Version 7.072 |
|
7 March 2007 |
Fault in SADDLE when BFGS was used in LINUX version. Formatted GRAPH output added (use keyword GRAPHF). Version 7.066 |
|
6 March 2007 |
Fault in input of Gaussian format Z-matrix fixed. Notes in data sets now output in ARC files. Version 7.065 |
|
5 March 2007 |
Keywords OPT-C, OPT-N, and OPT-O written. Version 7.064 |
|
2 March 2007 |
The message "1SCF WAS SPECIFIED..." was being printed when it shouldn't be. Version 7.061 |
|
1 March 2007 |
"days remaining" added, number of characters in atom labels increased to 38 (was 14). Version 7.060 |
|
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 |
|
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 |
|
20 February 2007 |
Fault in PATHS found and fixed. Version: 7.051 |
|
18 February 2007 |
AM1 Lanthanide sparkles were faulty. Now corrected. Version: 7.049 |
|
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. |
|
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. |
|
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. |
| 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.