This commit is contained in:
Apra, Edoardo 2023-07-19 16:34:16 -07:00
parent 9eba058b4f
commit 6d3395d840
8 changed files with 3112 additions and 2933 deletions

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@ -42,7 +42,7 @@ dft
grid xfine
direct
xc becke88 perdew86
convergence energy 1e-8 diis 80 ncyds 80 damp 0
convergence energy 1e-8
end
task dft property

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@ -49,7 +49,7 @@ mult 2
grid xfine
direct
xc becke88 perdew86
convergence energy 1e-8 diis 80 ncyds 80 damp 0
convergence energy 1e-8
end
task dft property

File diff suppressed because it is too large Load diff

View file

@ -33,7 +33,7 @@ mult 2
grid xfine
direct
xc becke88 perdew86
convergence energy 1e-8 diis 80 ncyds 80 damp 0
convergence energy 1e-8
end
task dft property

File diff suppressed because it is too large Load diff

View file

@ -42,7 +42,7 @@ mult 2
grid xfine
direct
xc b3lyp
convergence energy 1e-8 diis 80 ncyds 80 damp 0
convergence energy 1e-8
end
task dft property

File diff suppressed because it is too large Load diff