comp-chem/NWChem
1
0
Fork 0
mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-28 14:15:30 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions 1

added tce_eomccsd_gradient

Browse source
This commit is contained in:
edoapra 2023-06-21 10:59:06 -07:00
parent 073336bf8c
commit e2e6bb5b49
No known key found for this signature in database
GPG key ID: E6E392F4E14FB937
2 changed files with 3081 additions and 0 deletions
Download patch file Download diff file Expand all files Collapse all files

2
QA/doqmtests.mpi
View file

@ -658,6 +658,8 @@ let "myexit+=$?"
let "myexit+=$?"
./runtests.mpi.unix procs $np tce_eomsd_eomsol2
let "myexit+=$?"
./runtests.mpi.unix procs $np tce_eomccsd_gradient
let "myexit+=$?"
./runtests.mpi.unix procs $np tddftgrad_pyridine_opt
let "myexit+=$?"
./runtests.mpi.unix procs $np tddftgrad_phenoxy_radical

3079
QA/tests/tce_eomccsd_gradient/tce_eomccsd_gradient.out Normal file
View file

File diff suppressed because it is too large Load diff