Mod:Hunt Research Group/database-files

Structures

All structures should be stored as log files from stand alone frequency calculations. No .chk files or linked Opt Freq log files should be stored due to their size unless the optimisation is particularly interesting. Different conformers should be named sequentially (e.g. A, B, C... or 1, 2, 3...) with the lowest energy conformer labelled as the 'A' or '1' conformer.

File naming

File names should be clear and searchable and not too long, talk to Tricia if your file names are getting too long.

File name formats should roughly follow: StructureID_Method_BasisSet_JobType_no.log

For example: VX_A_B3LYP_GD3BJ_6311pgdp_SMD_Freq.log

• VX_A is the structure ID, this is the lowest energy conformer hence it is labelled A.
• B3LYP is the DFT functional used, methods should be upper case if possible.
• GD3BJ illustrates the use of the +GD3BJ empirical dispersion within the method
• 6311pgdp refers to the use of the 6-311+G(d,p) basis set. All letters within the basis set should be lower case and no special characters e.g. +,* or ( should be used within the file name.
• SMD shows that the job was run within the solvent phase using SMD, in contrast no specifier or "GP" indicates a gas-phase structure.
• Freq is the job type showing that the log file corresponds to a stand alone frequency calculation, this could also be Opt_1 or Opt_2 for sequential optimisations.

Scans

Potential energy scans should be stored as the log files of the resulting scan. Where scans have been completed over multiple jobs then these files should be grouped together within a separate, appropriately named subfolder