| 2:27:04 PM PST - Sun, Feb 15th 2015 |
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I run version 6.5+r26243 (Debian testing).
I'm trying to get CIS frequencies, but whatever I tried so far ended up in a crash of the TDDFT gradient module with "tddft_grad_init: failed to read isroots". I tried the second example from http://nwchemgit.github.io/index.php/Excited-State_Calculations but this did not work either. After adding "symmetry group c1" after geometry, I used as input:
START bf
TITLE "CIS/6-31G* BF optimization frequencies"
GEOMETRY
symmetry group c1
B 0.0 0.0 0.0
F 0.0 0.0 1.2
END
BASIS
* library 6-31G*
END
DFT
XC HFexch
END
TDDFT
CIS
NROOTS 3
NOTRIPLET
TARGET 1
END
TASK TDDFT OPTIMIZE
TASK TDDFT FREQUENCIES
If I add "NUMERICAL" after OPTIMIZE and FREQUENCIES, the geometry optimization runs fine, but as soon as the frequencies start, the error hits again.
If the error is not my side, (i) is this a bug in the code? and (ii) how can I force fully numerical frequencies, I assume it tries to compute the second derivatives via numerical derivatio of analytical gradients?
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