xiongyan21
xiongyan21
QA test tce_argon_imaginary fails, even vectors input Ar_scf_q-aug-cc-pvqz.movecs has been removed, but tce_helium_imaginary is OK. Very Best Regards!
When running the NWCHEM example, at last, it failed [3.log](https://github.com/nwchemgit/nwchem/files/4065537/3.log) Very Best Regards!
CCSDT calculation of hyperpolarizability failed. The ccsd(t) level calculation only gives ccsd hyperpolarizability and ccsd(t) energy, etc. [ccsdt.log](https://github.com/nwchemgit/nwchem/files/4364849/ccsdt.log) [ccsd(t).log](https://github.com/nwchemgit/nwchem/files/4364871/ccsd.t.log) Very Best Regards!
Can EA(IP)-EOM-CCSDT(CCSDTQ) methods be exported in NWCHEM during compilation to make the IP and EA calculations accurate in some cases? Very Best regards!
GAMESS can directly give IP. Is the first excited state root obtained by NWCHEM IPCCSD,e.g., F2 IPCCSD in QA tests, the first IP? Perhaps IE would be obtained based on...