Tag Archives: spartan
Predicting NMR shifts for organoiodine compounds in Spartan
Shift prediction for RI (and ArI and I-anything) molecules is impossible using the 6-31G*basis set because these basis functions have not been defined for iodine. Use 6-311G*.
‘Out of Memory’ Errors in Spartan
The computers in C203 are equipped with i7 8-core processors and 8G of total RAM. This occasionally leads to “out of memory” errors. These errors are particularly common during Spartan DFT IR calculations (a typical output error message reads, “Error … finish reading ‘Out of Memory’ Errors in Spartan
Spartan tip – Symmetry errors
Spartan automatically examines models for symmetry. When it finds symmetry elements, it applies these in subsequent calculations. For example, if you build ‘flat’ NH3 (possible point groups: Cs, C3v, D3h, etc.) and calculate its equilibrium geometry, you will end up … finish reading Spartan tip – Symmetry errors
Adjust JPEG resolution in Spartan’08 (Windows)
This info has been knocking around my email inbox for a long time (rec’d from Wavefunction help on 9/15/2009), but while Spartan has moved on to Spartan’10 (’12 or ’13 just around the corner), maybe the advice is still useful.