Hello!
Should it be possible to get oscillator strengths for triplet excitations at CC2 level and/or singlet/triplet excitations at CIS(Dinf) level? TM seems to make an effort but crashes with error messages. ricc2 gets so far as to print out the "contributions of excitation levels to excited states wavefunctions as computed from the <L|R> overlap" (and the numbers), but then crashes
In the case of triplet CC2 excitations, I get the following in stderr:
PGFIO-F-253/unformatted read/unit=8/attempt to read non-existent record (direct access).
File name = CC_XI__DEN unformatted, direct access record = 13
In source file cc_sv1den.f, at line number 196
and sometimes the following in stdout:
========================
internal module stack:
------------------------
ricc2
cc_rspdrv
cc_rspset
========================
index out of range in ilstsym!
ricc2 ended abnormally
In the case of singlet CIS(Dinf) calcs, I get the following in stdout:
======== CC DENSITY MODULE ========
current wave-function model: CIS(Di)
calculating 30 xi densities
a semicanonical algorithm will be used
density nr. cpu/min wall/min L R
------------------------------------------------------
Fatal I/O error in CC_RDRSP:
An error occured while opening file CCL0--1--1---0
type,index :L0 0
unit number : -1
iostat :209
========================
internal module stack:
------------------------
ricc2
cc_rspdrv
cc_rspden
cc_1den
trnadb1
========================
Fatal I/O error in CC_RDRSP.
ricc2 ended abnormally
I've tried TM6-0 and TM5-10. Any help appreciated.
Have a nice day,
Mikael J.
http://www.iki.fi/~mpjohans
