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密度泛函·小卒

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[交流] 【小卒个人文集】从orca官网上整理的一些东西已有4人参与

How to cite ORCA?
A publication dedicated to the features of ORCA is in preparation. Until this one is published, please refer to the citations in the ORCA manual on page 10.
How to get ORCA?
ORCA can be downloaded for free from our ORCA website. After registering and replying to the confirmation e-mail, you can access the download area and download the ORCA binaries for your platform.
My SCF calculations refuse to converge. What can I do?
At the end of the ORCA manual there are a few hints as to how to proceed in those cases. A rough rule of thumb would be setting the SCF to SlowConv mode (Keyword ! SlowConv) . If it still does not converge setting the SCF convergence limits to less strict values might be the only option.
What are the benefits of running ORCA in parallel?
Our aim at parallelizing ORCA are distributed memory architectures of up to 8 CPUs. Up to this number the speed increase should be reasonable. The parts of ORCA that have been parallelized so far are the SCF, SCFGRAD, CIS/TDDFT, SOC, EPRNMR parts.
Why can the program not read orbitals from a .gbw file?
The program always rewrites the gbw file at the beginning of the calculation. Thus you cannot read orbitals from test.gbw if your input file is named test.inp. In the case that you want identical filenames please FIRST rename the old .gbw file (e.g. test.ges) and then read the orbitals from there.
Why can't I read my old .gbw files into the new ORCA version?
The .gbw files are thoroughly version dependent. ORCA tries to recover your orbitals and basis functions when reading your .gbw file via MOREAD. Unfortunately, this is not always possible (yet).
Why is my orca_plot not working correctly?
Same problem as with .gbw files. The created .gbw files should only be read by the same program version as used when creating the files.
Why is my platform, cpu, and/or MPI library not supported?
Our access to different computer platforms and operating systems is limited, of course. But we hope that the ORCA versions we provide should be adequate for most people's wishes. The same holds true for the MPI versions. If you have questions with regards to platforms and libraries, please contact the ORCA development team.

[ Last edited by yjcmwgk on 2010-6-16 at 21:47 ]

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