Online quantum chemistry calculations
Prepare quantum chemistry jobs for molecules and ions with CEMP AutoCompute.
Choose a calculation
Start with single-point electronic energy for a given geometry, or binding energy for a defined complex and fragments. AutoCompute also lists other workflows; check your account permissions and the engines available in the current deployment.
Prepare molecular input
Record the structure, total charge and spin multiplicity. Use the current task template for batch jobs. When starting from a structure string, check the generated geometry and the geometry preparation stages.
Read the result
A task ID confirms submission. When the job succeeds, check the original program output for normal termination, the method, the basis and the reported energy units. Gaussian and ORCA are supplied by the deployment.
Example input or output
Water / 水: SMILES O; charge 0; multiplicity 1