Calculating oscillator strengths

From NWChem

You are viewing a single post from the thread title above
Jump to: navigation, search

Click here for full thread
Forum Regular
Threads 61
Posts 291
Actually, the calculation gets stuck at
CCSD iterations
-----------------------------------------------------------------
Iter Residuum Correlation Cpu Wall V2*C2
-----------------------------------------------------------------
When HF is deleted and io ga is added, it still gets stuck.
QA test tce_c2_cc2 also gets stuck.

I arbitrarily choose QA tests tce_n2, tce_cr_eom_t_ch_rohf, tce_eomccsd_gradient, tce_eomsd_somsol1,tce_eomsd_eomsol2,tce_lr_ccsd_tq, tce_c20_triplet, tce_hyperpolar_ccsd_small, tce_helium_imaginary and tce_eaccsd_ozone to eaxamine whether TCE can still work on my computer without the recompilation of NWChem6.8, fortunately all being able to finish. Thus, perhaps there is a bug in cc2 of TCE.

QA test tce_c20_triplet has many warnings during ROHF iterations, diffferent from that in the test.
QA test tce_hyperpolar_ccsd_smallgets stuck when running paralelly.

The output of QA test tce_helium_imaginary is not provided, and I do not know the physical meaning of the calculation, also whether it is correct.

QA test tce_rohf_uccsd can pass, and when I modify it into ccsd(t), it also can pass.

I have reported these and put all the log files on Github.

By the way, in order to obtain osccilator strengths, one should do left-hand eom-ccsd, but it seems NWChem only can do right-hand iterations, whereas GAMESS has this capability.
Edited On 6:35:54 AM PDT - Fri, Aug 30th 2019 by Xiongyan21


Who's here now Members 0 Guests 0 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC