### Lanczos excitation energies and oscillator strengths

Posted:

**13 Oct 2015, 23:07**Hi,

I'm trying to compare the spectra of transition energy and oscillator strength for H2 molecule obtained with standard CCSD linear response and the spectrum of Lanczos algorithm.

I don't know why in my calculation on Lanczos algorithm, it doesn't show the spectrum of energy/oscillator strength (I'm asking for 10 B3u excited states). I don't know what is missing..

To make it clearer, I'm attaching my output file.

I would appreciate if anyone here could help me.

My input is:

**DALTON

.RUN ALL

**WAVE FUNCTIONS

.CC

*CC INPUT

.CC2

.NSYM

8

*CCLRLA

.OPERAT

XDIPLEN XDIPLEN

.CHAINL

10

.SUMRULES

**END OF DALTON INPUT

Basis file:

BASIS

q-aug-cc-pVQZ

Atomtypes=1

Charge=1.0 Atoms=2

H1 0.000000000 0.000000000 -0.700493131

H2 0.000000000 0.000000000 0.700493131

...

Best regards,

Bruno.

I'm trying to compare the spectra of transition energy and oscillator strength for H2 molecule obtained with standard CCSD linear response and the spectrum of Lanczos algorithm.

I don't know why in my calculation on Lanczos algorithm, it doesn't show the spectrum of energy/oscillator strength (I'm asking for 10 B3u excited states). I don't know what is missing..

To make it clearer, I'm attaching my output file.

I would appreciate if anyone here could help me.

My input is:

**DALTON

.RUN ALL

**WAVE FUNCTIONS

.CC

*CC INPUT

.CC2

.NSYM

8

*CCLRLA

.OPERAT

XDIPLEN XDIPLEN

.CHAINL

10

.SUMRULES

**END OF DALTON INPUT

Basis file:

BASIS

q-aug-cc-pVQZ

Atomtypes=1

Charge=1.0 Atoms=2

H1 0.000000000 0.000000000 -0.700493131

H2 0.000000000 0.000000000 0.700493131

...

Best regards,

Bruno.