number of excitation energies in TDDFT
Posted: Wed Aug 10, 2011 8:10 pm
Dear Abinit users,
I was running the test TDDFT calculations provided, and when calculating it provides with the default number of excitation energy which is 20 levels.
How can i increase the default number of excitation energy levles printed in the output file?
Is there any keywords that I can use in the input file?
Thank you very much in advance.
I was running the test TDDFT calculations provided, and when calculating it provides with the default number of excitation energy which is 20 levels.
TDDFT singlet excitation energies (at most 20 of them are printed),
and corresponding total energies.
Excit# (Ha) and (eV) total energy (Ha) major contributions
1 3.47952E-01 9.46826E+00 -1.923699E+01 0.83( 5-> 6) 0.17( 5-> 7)
2 3.48006E-01 9.46971E+00 -1.923693E+01 0.83( 5-> 7) 0.17( 5-> 6)
How can i increase the default number of excitation energy levles printed in the output file?
Is there any keywords that I can use in the input file?
Thank you very much in advance.