ChemCraft v1.8 Build 518a
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Chemcraft is a graphical program for working with quantum chemistry computations. It is a convenient tool for visualizing computed results and preparing new jobs for a calculation. Chemcraft is mainly developed as a graphical user interface for the GAMESS (US version and the PCGamess/Firefly) and Gaussian program packages. For dealing with other computation types, the possibility to import/export coordinates of atoms in text format can be easily used. Chemcraft itself does not perform calculations, but can significantly facilitate the use of widespread quantum chemistry packages.
The main capabilities of the program include
- Rendering 3-dimensional pictures of molecules by atomic coordinates with the possibility to examine or modify any geometrical parameter in the molecule (distance, angle);
- Visualization of Gamess, Gaussian, NWChem, ADF, Molpro, Dalton, Jaguar, Orca, QChem output files: representation of individual geometries from files (optimized structure, geometry at each optimization step, etc.), animation of vibrational modes, graphical representation of gradient (forces on nuclei), visualization of molecular orbitals in form of isosurfaces or colored planes, visualization of vibrational or electronic (e.g., TDDFT) spectra, possibility to show SCF convergence graphs, and some other features;
- Different tools for constructing molecules and modifying molecular geometry: using standard molecular fragments, "dragging" atoms or fragments in the molecule's image, utility for setting a symmetry point group, and other possibilities;
- Producing publication-ready images of molecules in customizable display modes, containing required designations (labels, lines, etc.);
- Some additional utilities for preparing input files: construction of Z-matrices, automatic generation of input files with non-standard basis sets, converting MOs read from an output file into the format of input file.
Release Notes
- (NEW) When the vibration spectrum is shown, Chemcraft can color the bands according to the types of atoms mostly involved in motion. Several coloring modes are provided, and in one of them, stretching vibrations are shown with relatively bright colors;
- For frequencies jobs, Chemcraft can show the list of frequencies in which the selected atoms are mostly involved;
- Implemented a tool which makes easier comparing two structures: if these structures have different sequences of atoms, Chemcraft can set an equivalent sequence in each of them (УTools/Structure comparer/Update atomic sequence for best match with the structure from another Chemcraft windowФ);
- When Gaussian jobs with double hybrid DFT functionals are visualized, the energy is visualized correctly (УE2(ЕФ string is found in the output file);
- NBO6 files can be visualized;
- Elaborated visualization of CCSD(T) geometry optimization jobs from Gaussian output files, and other such jobs with numerical gradients (previously trial geometries were shown together with optimization steps);
- Some code optimization;
- Fukui functions from NWChem output files can be visualized;
- Some improvements with visualization of multi-step NWChem output files;
- Some small elaborations with the УSet point groupФ algorithm;
- Improved visualization of NMR/PMR spectra;
- NMR shieldings from Priroda output files can be visualized, including NMR shieldings on dummy atoms;
- Small interface change: the button with УC1Ф symbol above the moleculeТs image now shows atomic type with atomic number, not the number in the group of atoms of same type;
- Some small elaborations and bug fixes.
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