[cclib-users] Q-Chem TDDFT/RPA

[Felix P. <pl...@un...>]

Hi,

I just wanted to let you know that cclib fails if you try to parse a 
TDDFT/RPA (rather than TDDFT/TDA) file produced by Q-Chem with cclib.

Input file:

$rem
  method = b3lyp
  basis = sto-3g
  cis_n_roots = 5
  cis_ampl_print  1
  rpa = true
$end

$molecule
  0 1
  C                  0.27867948   -1.36683162    0.00000000
  C                  1.32303041   -0.44173575    0.00000000
  C                  1.04434506    0.92484978    0.00000000
  C                 -0.27867948    1.36683162    0.00000000
  C                 -1.32303041    0.44173575    0.00000000
  C                 -1.04434506   -0.92484978    0.00000000
  H                  2.36595443   -0.79037726    0.00000000
  H                  1.86746094    1.65407997    0.00000000
  H                 -2.36595443    0.79037726    0.00000000
  H                 -1.86746094   -1.65407997    0.00000000
  C                 -0.58659169    2.87589931    0.00000000
  C                  0.36350188    3.80076420    0.00000000
  H                 -1.65647768    3.12394312    0.00000000
  H                  0.14429560    4.87693235    0.00000000
  H                  1.43338788    3.55272039    0.00000000
  C                  0.58659169   -2.87589931    0.00000000
  C                 -0.36350188   -3.80076420    0.00000000
  H                  1.65647768   -3.12394312    0.00000000
  H                 -0.14429560   -4.87693235    0.00000000
  H                 -1.43338788   -3.55272039    0.00000000
$end

output file:
https://ccuw.iwr.uni-heidelberg.de/UnsereWolke/public.php?service=files&t=6647292656910525f1902c5014518886

The program apparently fails when it tries to parse lines of the type
     X: D( 12) --> V( 13) amplitude =  0.0162
The difference is that in the RPA case, it has to be specified whether 
one talks about the X or Y vector

Cheers,
Felix

-- 
Felix Plasser
Interdisciplinary Center for Scientific Computing
Ruprecht-Karls-University
Im Neuenheimer Feld 368
69120 Heidelberg
Mobile: +49-151-651 27211
E-mail: pl...@un...
http://www.iwr.uni-heidelberg.de/groups/compchem/personal/felix_plasser