diff --git a/Exckel.cabal b/Exckel.cabal index 7f29da5..23c112d 100644 --- a/Exckel.cabal +++ b/Exckel.cabal @@ -4,10 +4,10 @@ cabal-version: 1.12 -- -- see: https://github.com/sol/hpack -- --- hash: 548bcff919a40461ad48819f5312495076b027cd08872faa174e08cc3bcdb8d5 +-- hash: 1b22809e8d22480f2cf12e8d8a707b77d09e6f4774dced0a2b92f00552b0932e name: Exckel -version: 0.5.1.0 +version: 0.5.2.0 description: Please see the README on GitHub at homepage: https://github.com/sheepforce/Exckel#readme bug-reports: https://github.com/sheepforce/Exckel/issues diff --git a/package.yaml b/package.yaml index a50ed64..de9b4a5 100644 --- a/package.yaml +++ b/package.yaml @@ -1,5 +1,5 @@ name: Exckel -version: 0.5.1.0 +version: 0.5.2.0 github: "sheepforce/Exckel" license: GPL-3 author: "Phillip Seeber" diff --git a/src/Exckel/Parser.hs b/src/Exckel/Parser.hs index 59bc139..a920f55 100644 --- a/src/Exckel/Parser.hs +++ b/src/Exckel/Parser.hs @@ -427,11 +427,13 @@ orcaTDDFT = do weight' <- double _ <- takeWhile (not <$> isEndOfLine) endOfLine - let (spinFrom', spinTo') = case (fromOrbS', toOrbS') of - (Nothing, Nothing) -> (Nothing, Nothing) - (Just 'a', Just 'a') -> (Just Alpha, Just Alpha) - (Just 'b', Just 'b') -> (Just Beta, Just Beta) - _ -> (Nothing, Nothing) + let (spinFrom', spinTo') = case wfType' of + Just ClosedShell -> (Nothing, Nothing) + _ -> case (fromOrbS', toOrbS') of + (Nothing, Nothing) -> (Nothing, Nothing) + (Just 'a', Just 'a') -> (Just Alpha, Just Alpha) + (Just 'b', Just 'b') -> (Just Beta, Just Beta) + _ -> (Nothing, Nothing) return CIDeterminant { _excitationPairs = [ OrbitalExcitation