![]() The speed in g4mp2-xp, due to DLPNO and RI approxations is noticeable for the larger molecule C6H6. The test job test_010_methods_comparison_C6H6_parallel presents similar results for the benzene molecule using 8 processors.Ī comparison of the results (included as comments at the bottom of the inp.py files in both directories) shows that the accuracy of g4mp2-xp is marginally better compared to g4mp2. The test job test_009_methods_comparison_CH4 shows how to perform calculations with two methods using a for loop, compare the results in a table. Print( ' Standard formation enthalpy (at 298.15 K) of CH4 is ', HT_form * au2kcm, ' kcal/mol') Multip=getmultip(ua) # Multiplicities of unique atoms Uniq = uniqatoms(atoms) # Unique atom data The TI-Nspire calculator extension for native applications - GitHub - ndless-nspire/Ndless: The TI-Nspire calculator. #= from test_007_atomizationenergy_CH4/out #= from test_007_atomizationenergy_CH4/Thermochemistry.out Snap is a blocks-based programming language built by UC Berkeley and used by hundreds of thousands of programmers around the world. From pople import getatoms, uniqatoms, getmultip ![]()
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