结构通过m062x/mg3s优化后，在molpro尝试过CCSD(T)-F12b/cc-pVDZ和CCSD(T)-F12b/jun-cc-pVDdZ...
cc-pVDZ-F12 *** Rh 0 aug-cc-pVTZ 可是为什么一交上就出错呢，这是错误信息：--- # UCCSD(T...
CCSD(T)-F12b/cc-pVTZ-F12 and CCSD(T)-F12b/cc-pVDZ-F12 frequencies differ on average by 4.8 cm. The CCSD(T)-F12b frequencies require orders of magnitude less computer time than higher-order theory and cc-pVDZ-F12 less than cc-pVTZ-F12, especially as the number of atoms increases....
Extrapolation of F12b energies to the basis set limit was found to be very effective at reproducing the best standard method atomization energies. Even extrapolations based on the small cc-pVDZ-F12/cc-pVTZ-F12 combination proved capable of a mean absolute deviation of 0.20 kcal/mol. The ...
Consequently, caution should be exercised in the use of F12b for high accuracy studies. Root mean square and mean absolute deviation error metrics for this basis set combination were comparable to complete basis set values obtained with standard CCSD(T) and the aug-cc-pVDZ through aug-cc-pV...
Test Suite for John the Ripper. Contribute to openwall/john-tests development by creating an account on GitHub.
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