Version 1.3.0 (December 30, 2010)
Added ability to manually edit the input file within the
MaSK (Calculate -> Edit Input File).
Added ability to read/visualize orbitals from Gaussian output when there
are fewer Molecular Orbitals than Atomic Orbitals (previously, they
had to be equal).
Added ability to visualize electron density when all occupied
Molecular Orbital coefficients are printed in Gaussian output
(previously, all MO coefficients had to be present).
Changed to explicitly set the number of steps for GAMESS/Firefly geometry
optimization to 50 (default in GAMESS/Firefly is 20).
Changed to copy most of the input options from the GAMESS/Firefly output
file to the new input (previously, when an input molecule was
created from output, all input options were set to default).
Fixed a problem when MaSK could not start GAMESS/Firefly when the
complete path contained spaces.
Fixed to correctly report normal termination of the Firefly (ver. 7.1.G).
Changed the maximum number of lines checked for the valid GAMESS output
file from first 10 to first 20 (in case the scripts starting GAMESS
write to the same file).
Modified Step Back and Step Forward buttons for the visualization of
geometry optimization to avoid confusion.
Version 1.2.1 (September 7, 2009)
Updated to read frequencies from new Gaussian 09 output.
Updated to read atomic basis set and molecular orbital coefficients (for MO, elec. density and electrostatic potential visualization) from new Gaussian 09 output.
Fixed the crash of a program when attempting to visualize molecular orbitals in a molecule with a dummy atom (dummy atom is now omitted when reading Gaussian output).
Version 1.2 (July 31, 2009)
SDF, MOL2, XYZ files can now be converted to GAMESS Input files with ->INP button.
Fixed the Save As... for SDF, MOL2, XYZ files, which was creating an
empty GAMESS input file.
Fixed the correct identification of the WinGAMESS file as GAMESS output.
Fixed the correct identification of memory size on computers with more
than 4Gb of memory (to create appropriate parameter in the input
GAMESS file).
Version 1.1.4 (November 8, 2008) Fixed parallel computations of the electronic surfaces
that built incorrect surface for a limited number of molecules with
only particular quality settings.
Fixed the detection of the Normal Termination of GAMESS
in the new version of PC GAMESS (firefly).
Version 1.1.3 (October 22, 2008)
Fixed the electron density and molecular orbital
computations in the parallel version that did not produce correct
surfaces when using more than 2 processors.
Version 1.1.2 (October 21, 2008)
Updated to correctly recognize the new version of the PC
GAMESS (Firefly) output.
Version 1.1.1 (March 25, 2008)
Fixed bug that made program crash after opening
incorrect/incomplete/unsupported file and then going to File menu.
Fixed Input Options dialog that always showed B3LYP1 as DFT method upon
opening.
Fixed the memory setting printed in the GAMESS input file which was
calculated incorrectly in version 1.1.0.
The memory setting in the GAMESS file will now be overwritten every time
you save the file with the current setting at the time of saving.
Version 1.1.0 (March 16, 2008)
Implemented parallel calculations of Molecular Orbitals
and Electron density for multi-core CPU or multi-CPU workstations.
Note: orbital/density localization is still performed serially.
Added to Preferences: Change GAMESS location.
Added to Preferences: Change Text editor (in case someone doesn't like
the Notepad) for opening outputs.
Added to Preferences: Set % of physical memory to be used by GAMESS (this
will be saved on the $SYSTEM line in the GAMESS file). If the opened
input file already had memory specified, it will NOT be changed.
Changed: Menu item Results->Open Output (in Notepad) was changed
to Results->Open Output (in Text Editor) due to above
changes.
Version 1.0.2 (March 14, 2008)
Fixed reading Molecular Orbital coefficients when a
warning message about outdated version is printed before the
coefficients.
Fixed program crash when opening Extended Summary for the file with (yet
unsupported) Relaxed PES Scan.
Version 1.0.1 (February 13, 2008)
Fixed program crash when reading GAMESS output that
terminated abnormally.
Fixed: image is not saved into file when the Cancel button is pressed in
the Save Image As... dialog (previously the file was saved even if
Cancel was pressed).
Version 1.0.0 (January 6, 2008)
Added ability to read files in MDL Molfile(.mol, .sd, .sdf),
Tripos Mol2 (.mol2), and XMol XYZ (.xyz) formats.
Added ability to export geometries in MDL Molfile (*.sdf),
Tripos Mol2 (*.mol2), and XMol XYZ (*.xyz) formats.
Menu option Export Cartesians has been replaced with Export
To... in the File menu (to allow a selection of the above
formats).
Fixed reading atomic basis sets and displaying molecular
orbitals for GAMESS outputs in which basis sets were printed only
for symmetry unique atoms (as in BENCHXX files supplied with PC
GAMESS).
Updated to read molecular orbitals from MCSCF calculations in GAMESS.
Version 0.8.0 (December 28, 2007)
Added the ability to read GAMESS input files in which the basis functions
are included after each atom in the $DATA group.
Added the ability to read GAMESS input files with some atomic coordinates
omitted (by default, 0.0).
Removed the feature that changed the molecule (with 50+ atoms) to
wireframe view during rotation.
Fixed crashing when trying to display molecular orbitals in some GAMESS
outputs.
Version 0.7.1 (June 4, 2007)
Removed the expiration restriction on the use of beta version.
Version 0.7 (May 30, 2007)
Fixed incompatibility with Windows 2000 by replacing
reliance on UxTheme.dll with custom-drawn controls.
Updated to read frequencies in new PC GAMESS 7.0 version format.
Version 0.6.4
Fixed reading molecular orbital coefficients from
Gaussian output with over 999 orbitals.
Version 0.6.3
Fixed error when opening orbitals dialog.
Version 0.6.2
Fixed reordering of the atoms in the molecule.
Modified manual atomic entry to show atom labels in addition to numbers
for connectivity atoms.
Minor fixes.
Version 0.6.1
Fixed the size of the molecule on the screen. Now
small molecules do not overfill the window.
Fixed reading frequencies that are ordered to be calculated by Opt=CalcAll
instead of Freq keyword in Gaussian.
Version 0.6.0
Added support for IRC in GAMESS output.
Minor fixes.
Version 0.5.9
Added support for IRC in Gaussian output. Now user can
see all optimized steps and corresponding energies from Intrinsic
Reaction Coordinate following calculations.
Minor fixes and program icon change.
Version 0.5.8
Changed the format of the cube file generated by the
program (applicable only if you selected to save cube file to disk
in Preferences). Now the cube file format is compatible with that
generated by Gaussian cubegen utility and can be opened by
all programs that can work with Gaussian's cube files. The only
difference is that Gaussian creates a new file for each cube, while
MaSK appends all new cubes to the end of the file.
Version 0.5.7
Fixed program crash when opening a file that doesn't
contain any coordinates.
Fixed correct initial molecule positioning on the screen when opening
file with a double click (vs. clicking on Open button) and using
Hold & Pull Mouse.
Added ability to read Gaussian input file's Cartesian coordinates when
atomic number is substituted for atomic label.
Version 0.5.6 (Beta 2)
Added "Export Cartesians" option to File menu to export
Cartesian coordinates to text file.
Added ability to rotate the molecule with keyboard's arrow keys.
Added ability to rotate molecule clockwise by pressing Ctrl-Right Arrow
key and counterclockwise by pressing Ctrl-Left Arrow key.
Fixed reading molecule's charge and multiplicity from GAMESS output.
Menu "Format" renamed to "Molecule".
Added the ability to read any file containing Cartesian
coordinates.
Added the display of the file type in the program's title bar next to
file name.
Version 0.5.5
Fixed Print, Print Preview (only background was printed).
Fixed font size when saving as image.
Fixed Copy to Clipboard (clipboard became corrupted with some window
sizes).
Added option to save calculated cube to file (before it was set to always
save).
Added option to show first or last geometry when opening file with
optimization.
Version 0.5.4
Added ability to rotate molecule in the plane of the
screen using right mouse button.
Added zoom in/out of the molecule using mouse wheel.
Result->Charges popup menu is now disabled if no charges were calculated.
Fixed atom selection in Wireframe mode.
Version 0.5.3
Added ability to read Gaussian input file geometry in any
format (Cartesian and various forms of Z-Matrix).
Fixed error when saving GAMESS input file under a different name.
Version 0.5.2
Added 3rd sheet to Preferences: Bonds. Allows to modify radius and
color of covalent and hydrogen bonds.
Fixed the reading of the number of D-type (5 or 6) and F-type (7 or
10) functions in a basis set, which was leading to incorrect orbital
visualization in some cases.
Version 0.5.1 (Beta 1)
Included several builds with latest adding various Preferences with
2 Sheets:
1. Modify various visualization parameters (font size,
animation speed, etc.)
2. Modify atomic parameters (e.g., atomic radius, VDW
radius, color). |