https://kdm.wcss.pl/w/index.php?title=TmoleX&feed=atom&action=historyTmoleX - Historia wersji2024-03-29T02:21:33ZHistoria wersji tej strony wikiMediaWiki 1.35.2https://kdm.wcss.pl/w/index.php?title=TmoleX&diff=4424&oldid=prevJusta: Utworzono nową stronę "Import and export of coordinates from/to different formats like xyz, cosmo, sdf, ml2, car, arc, chem3d, ... Graphical visualization of molecular structure, including mov..."2014-03-05T10:22:01Z<p>Utworzono nową stronę "Import and export of coordinates from/to different formats like xyz, cosmo, sdf, ml2, car, arc, chem3d, ... Graphical visualization of molecular structure, including mov..."</p>
<p><b>Nowa strona</b></p><div>Import and export of coordinates from/to different formats like xyz, cosmo, sdf, ml2, car, arc, chem3d, ...<br />
Graphical visualization of molecular structure, including movies of gradients and vibrational frequencies<br />
Choice of all basis sets that come with Turbomole<br />
Generation of molecular orbitals and automatic occupation<br />
Running Turbomole jobs out of TmoleX on your local machine and on remote Linux systems<br />
Viewing results from Turbomole jobs<br />
Supported Methods:<br />
Hartree-Fock, DFT, MP2, TDDFT, DFT+D, SCS/SOS-MP2, CC2, SCS/SOS-CC2, CCSD, CCSD(T)<br />
RI for DFT, MP2 and CC2 calculations with automatic assignment of auxiliary basis sets<br />
ground and excited state single-point calculations and geometry optimizations<br />
running vibrational frequency, NMR shielding and UV/VIS spectra calculations<br />
Start jobs on remote Linux/Unix machines directly from TmoleX, also from your Windows or MacOS X desktops<br />
Job templates as a shortcut to generate default input and job types<br />
Constrained geometry optimizations, including the option to scan along fixed internal coordinate(s)<br />
OpenGL viewer with some builder functionalities</div>Justa