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Output

There will be an output written to file bsse_out. In this file, you will find all individual energies computed which were used to calculate the last cp-corrected energy. The same holds true for the last gradients, which are written to grad_out.
bsse_out.initial , grad_out.initial control.initial , and coord.initial are the files from the first iteration of the (tentative) geometry optimization. Otherwise, you will find all the last full output files, like dscf.out.dimer, rimp2.out.dimer, dscf.out.A_ghostB and so on in the main directory, these should be self-explanatory. The program also keeps all outputs from STATPT or RELAX in the files statpt.out.x or relax.out.x. The convergence is signalled by the file converged; otherwise, you should find the file not.converged within your working directory. If JOBBSSE finds a file named stop or STOP in the working directory, JOBBSSE will stop after the present step has terminated. You can create stop by the command touch stop.

The convergence criteria and their current values are written out at the not.converged file.


next up previous contents index
Next: Hartree-Fock and DFT Calculations Up: Counterpoise-Corrections using the JOBBSSE Previous: Options   Contents   Index
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