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These two ways give exactly the same excitation energies. The only different is the representation if "itrans" is not used. These two ways give exactly '''the same''' excitation energies. The only different is the representation if "itrans" is not used.

Open-shell Systems : U-TD-DFT and spin-adapted TD-DFT for spin-conserving excitations

Using a UKS reference in SCF, the input for U-TD-DFT reads:

$TDDFT
IMETHOD 
 2
ISF
 0
...
$END

Using a ROKS reference in SCF, the input for Spin-adapted TD-DFT (X-TD-DFT) can be set in two ways.

One uses U-TD-DFT solver to solve the X-TD-DFT in spin-orbit basis [recommended! for efficiency]:

$TDDFT
IMETHOD 
 2
ISF
 0
...
icorrect
1
itest
1
itrans
1
$END

The option itrans will transform the eigenvector in CV(aa),CV(bb) basis into CV(0) and CV(1) basis.

The other one uses the original spin-adapted TD-DFT solver to solve the X-TD-DFT in spin-tensor basis [This is just for MO-based algorithm, which requires the TRAINT section for integral transformations, and hence not recommended for large applications]:

$TDDFT
imethod
3
isf
0
...
itest
1
icorrect
1
$END

These two ways give exactly the same excitation energies. The only different is the representation if "itrans" is not used.

Open-shell Systems : U-TD-DFT and spin-adapted TD-DFT for spin-conserving excitations (last edited 2020-10-20 03:02:13 by lzd)