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

might want to have compatible input and output files

Browse source
This commit is contained in:
Edoardo Apra 2015-10-20 20:02:19 +00:00
parent a3b43ad7ab
commit 69794bfefe
2 changed files with 1203 additions and 1235 deletions
Download patch file Download diff file Expand all files Collapse all files

8
QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.nw
View file

@ -32,7 +32,7 @@ tddft
cis
nroots 10
#print convergence
maxvecs 20
#maxvecs 20
end
task tddft energy
@ -42,7 +42,7 @@ cis
algorithm 3
nroots 10
#print convergence
maxvecs 20
#maxvecs 20
end
task tddft energy
@ -50,7 +50,7 @@ task tddft energy
tddft
nroots 9
#print convergence
maxvecs 36
#maxvecs 36
end
task tddft energy
@ -59,7 +59,7 @@ tddft
algorithm 3
nroots 9
#print convergence
maxvecs 36
#maxvecs 36
end
task tddft energy

2430
QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.out
View file

File diff suppressed because it is too large Load diff