Maintenance Record of MOPAC2012


Windows current version number: 14.253W
Linux and CentOS 7 current version number: 14.253L
Macintosh current version number: 14.253M

 

 

Maintenance Record of MOPAC2012

14 September 2014 MOPAC ported to CentOS 7; does not work on CentOS 6.  Version 14.253.
5 September 2014 New keyword LOCATE-TS - given two intermediates in enzyme-catalyzed reactions, LOCATE-TS will locate and refine the transition state.  Many minor bugs removed. Version  14.247.
8 May 2014 New keyword HTML - writes a web-page for graphical representation of proteins (uses JSmol) Version 14.128.
24 March 2014 On-line manual re-written to correctly represent Greek symbols in Firefox and Safari.  Several minor bugs removed from MOPAC. Version 14.083.
16 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.

Maintenance Record of MOPAC2012, beta-test

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.

Maintenance Record of MOPAC2009

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.
Geometries printed in Ab-initio internal format now works when supplied geometry is Cartesian.
Format of Lewis structure improved.  Version 9.098

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.
Progress of construction of Hessian printed when HESS=1 is used and the job takes a long time
Version letter for Linux systems changed to "L" (was "M")  Version 9.005

Maintenance Record of MOPAC2009, beta-test

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_REFLEWIS, RESIDUES, RAPID, RESEQ,  PDBOUT, START_RES, MOZYME PDB, PDB=(text), XENO Version 8.303

Maintenance Record of the now-obsolete MOPAC2007

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.

 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.