Examples for Schema 3 CompChem

The following examples are all valid under the CompChem convention. The files have been used to unit test the validation service and should therefore give a fairly full example of each element. A more full description of how to create files that are valid under this convention is given in the tutorial.

The CML files here were generated by the Jumbo Converters from the NWChem log files that are linked to in the table below. The Jumbo NWChem converters are currently the reference for generating Convetion Compliant CML. Jumbo will parse far more of the NWChem output then is displayed in the CML files below, but only terms that are currently within the CompChem convention have been retained here. For more information on Jumbo, please see the Quixote Wiki.

Title CML NWChem Logfile
DFT B3LYP calculation on CH2 with 3-21g basis ch2_321g_b3lyp.cml ch2_321g_b3lyp.nwo
HF SCF optimisation on water with STO-3G basis h2o_sto3g_opt.cml h2o_sto3g_opt.nwo
Two jobs: DFT and MP2 calculations on water with different basis sets two_jobs.cml two_jobs.nwo