Search found 9 matches

by Jean Q.
11 Sep 2017, 14:57
Forum: Bug reports
Topic: CC2 Energy: wrong MP2 values leading to failure
Replies: 10
Views: 5210

Re: CC2 Energy: wrong MP2 values leading to failure

The issue is still present in Dalton 2017.alpha
by Jean Q.
11 Jul 2017, 12:44
Forum: Bug reports
Topic: CC2 Energy: wrong MP2 values leading to failure
Replies: 10
Views: 5210

Re: CC2 Energy: wrong MP2 values leading to failure

A colleague has the same issue but with CCSD.
by Jean Q.
10 May 2017, 09:31
Forum: Bug reports
Topic: CC2 Energy: wrong MP2 values leading to failure
Replies: 10
Views: 5210

Re: CC2 Energy: wrong MP2 values leading to failure

CC2 Choleski excitation energies are different from the HF ones:
exc HF (eV) CC2/Chol (eV)
1 4.709882 4.05682
2 5.334553 4.55965
3 5.701641 5.05287
4 5.799008 5.17112
5 6.130453 5.89983
by Jean Q.
09 May 2017, 09:00
Forum: Bug reports
Topic: CC2 Energy: wrong MP2 values leading to failure
Replies: 10
Views: 5210

Re: CC2 Energy: wrong MP2 values leading to failure

Since there seems to be an issue with the properties module, I also tried the response one. As expected, the calculation failed at the CC2 energy step, just like for the energy calculation (wrong MP2 then failure to converge). I also have an excitation energies calculation with CC2 and Choleski runn...
by Jean Q.
08 May 2017, 13:44
Forum: Bug reports
Topic: CC2 Energy: wrong MP2 values leading to failure
Replies: 10
Views: 5210

Re: CC2 Energy: wrong MP2 values leading to failure

Looks like you're right, the excitation energies (and oscillator strengths) are the same for the CC2 calculation and HF calculation: exc HF (eV) CC2 (eV) 1 4.709882 4.709882 2 5.334553 5.334552 3 5.701641 5.701640 4 5.799008 5.799008 5 6.130453 6.130453 (sorry for the bad formatting, I couldn't figu...
by Jean Q.
08 May 2017, 10:36
Forum: Bug reports
Topic: CC2 Energy: wrong MP2 values leading to failure
Replies: 10
Views: 5210

Re: CC2 Energy: wrong MP2 values leading to failure

Hello,
Out of curiosity I tried to compute excitation energies with "RUN PROPERTIES" and surprisingly (to me at least), the CC2 energy converges properly and the calculation finishes normally.
Jean.
by Jean Q.
05 May 2017, 11:49
Forum: Bug reports
Topic: CC2 Energy: wrong MP2 values leading to failure
Replies: 10
Views: 5210

Re: CC2 Energy: wrong MP2 values leading to failure

More information:
if I use the Choleski decomposition, the MP2 energy is correct and the calculation finishes normally.
by Jean Q.
02 May 2017, 10:42
Forum: Bug reports
Topic: CC2 Energy: wrong MP2 values leading to failure
Replies: 10
Views: 5210

CC2 Energy: wrong MP2 values leading to failure

Hi, I'm trying to run 'simple' CC2 energy calculations on 'smallish' systems (~100 electrons), starting with a small basis set (cc-pVDZ) but the direct coupled cluster energy program's initial iteration gives a incorrect MP2 value: -63693.1 a.u. vs -630.1 a.u. obtained with a separate MP2 calculatio...