| 2:15:58 PM PST - Wed, Dec 13th 2017 |
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I can confirm that the Xenial package does not produce the errors mentioned above for the Artful package.
The example energies are on the dot, with the exception of the two last examples:
SCF energy of H2CO using ECPs for C and O:
Example energies:
Final RHF results
Total SCF energy = -22.507927218024
One electron energy = -71.508730162974
Two electron energy = 31.201960019808
Nuclear repulsion energy = 17.798842925142
I obtain:
Final RHF results
Total SCF energy = -22.507927225240
One-electron energy = -71.508730186080
Two-electron energy = 31.201960035698
Nuclear repulsion energy = 17.798842925142
So the Nuclear repulsion energy is the same, while the others differ beyond the 7th decimal.
MP2 optimization and CCSD(T) on nitrogen:
Example states:
The final MP2 energy is -109.383276, and the CCSD(T) energy is -109.399662.
I obtain:
Total MP2 energy -109.383276325499
Total CCSD(T) energy: -109.399661152291571
So the MP2 energy may be the same, while the CCSD(T) energy differs in the 6th decimal.
Hope this is useful,
Thanks again!
best regards
Åsmund
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