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Results tagged with fcidump
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user 6599
For questions about the FCIDUMP file format used for saving one and two electron integral.
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votes
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Why does CCSD work, but not CCSD(T), after reading an FCIDUMP in PySCF?
FCIDUMP only contains limited information about the system (e.g. numbers of orbitals and electrons, spatial symmetries of orbitals, etc.) and 1- and 2-electron integrals in MO basis. … The FCIDUMP format is defined in Comp. Phys. Commun. 54, 75 (1989). As @Tyberius and @NikeDattani discussed, FCIDUMP doesn't have enough information to recover atomic positions or AO basis. …
- 91
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PySCF: How to do CCSD calculations from an FCIDUMP file in HDF5 format?
If the FCIDUMP file in HDF5 format, instead of ASCII, is desired, basically you can change the relevant functions in tools/fcidump.py to enable it. … The text-based FCIDUMP format, on the other hand, has been adopted in the community for many years. …
- 91