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Jonas Baltrusaitis
jonas-baltrusaitis@uiowa.edu

-can FF calculate CD spectra?
-can it do that with multireference methods?

I am asking because sometimes routine TDDFT methods are not good enough in accurately describing CD spectra

Incidentally, although that might not be a good question, how would I prepare MCSCF input for quite a complicated molecule (as the one below)? In the forum I've searched MRSCF input examples, but those are generally on a well know very small molecules with famous transitions. I just can't quite comprehend how to pick orbitals for MRSCF in much larger molecule. Would running CI or TDDFT, checking the orbitals involved in transitions there would be a good start? How do I make sure I include enough orbitals and the right orbitals only? Finally, what's a good basis set to run MRSCF on large molecules?

thanks

Jonas

$DATA
C16H20O6
C1
CARBON      6.0     -0.417847000        -0.504773000         0.126792000
CARBON      6.0     -0.899119000        -1.519169000         1.053402000
CARBON      6.0     -2.090362000        -1.942977000         0.602731000
CARBON      6.0     -2.431313000        -1.254830000        -0.690207000
OXYGEN      8.0     -1.302977000        -0.333499000        -0.861762000
HYDROGEN    1.0     -0.339459000        -1.823961000         1.926577000
HYDROGEN    1.0     -2.721790000        -2.703978000         1.045881000
CARBON      6.0      0.749640000         0.210722000         0.204668000
CARBON      6.0      1.756853000         0.044327000         1.235659000
CARBON      6.0      2.851258000         1.072509000         0.900402000
OXYGEN      8.0      2.451721000         1.688390000        -0.330918000
CARBON      6.0      1.218054000         1.219472000        -0.755999000
HYDROGEN    1.0      2.848677000         1.841276000         1.684923000
OXYGEN      8.0      0.702416000         1.649644000        -1.757837000
OXYGEN      8.0      1.795103000        -0.691683000         2.212649000
CARBON      6.0     -2.367663000        -2.241628000        -1.872044000
HYDROGEN    1.0     -3.154246000        -2.997590000        -1.780021000
HYDROGEN    1.0     -1.397383000        -2.745551000        -1.895379000
HYDROGEN    1.0     -2.506826000        -1.703882000        -2.814597000
CARBON      6.0     -3.750488000        -0.450028000        -0.756277000
HYDROGEN    1.0     -4.554971000        -1.192895000        -0.844134000
HYDROGEN    1.0     -3.723202000         0.078235000        -1.716493000
CARBON      6.0     -4.155263000         0.550186000         0.354269000
HYDROGEN    1.0     -5.092761000         0.984613000        -0.027737000
CARBON      6.0      4.257269000         0.490627000         0.802288000
HYDROGEN    1.0      4.493466000         0.009670000         1.760639000
HYDROGEN    1.0      4.996465000         1.280831000         0.643379000
CARBON      6.0      4.393074000        -0.553935000        -0.285515000
OXYGEN      8.0      3.489350000        -1.208424000        -0.755808000
OXYGEN      8.0      5.682948000        -0.704206000        -0.666192000
HYDROGEN    1.0      5.686220000        -1.407109000        -1.343515000
CARBON      6.0     -4.506254000        -0.130506000         1.688247000
HYDROGEN    1.0     -3.617311000        -0.512383000         2.201331000
HYDROGEN    1.0     -5.200335000        -0.968254000         1.543805000
HYDROGEN    1.0     -4.988930000         0.584439000         2.364491000
CARBON      6.0     -3.194725000         1.738139000         0.577373000
HYDROGEN    1.0     -2.252763000         1.385801000         1.015762000
HYDROGEN    1.0     -3.654510000         2.378610000         1.343131000
CARBON      6.0     -2.898378000         2.584152000        -0.666651000
HYDROGEN    1.0     -2.358147000         3.496134000        -0.389525000
HYDROGEN    1.0     -3.826017000         2.891240000        -1.167492000
HYDROGEN    1.0     -2.273089000         2.049267000        -1.386900000
$END