Correction to quadratic response restart from RESULTS.RSP

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perttulantto
Posts: 1
Joined: 15 Oct 2014, 08:27
First name(s): Perttu
Last name(s): Lantto
Affiliation: Department of Physics and Chemistry, University of Oulu
Country: Finland

Correction to quadratic response restart from RESULTS.RSP

Post by perttulantto » 15 Oct 2014, 08:42

Hi,

there was a small error in DALTON that leads to zero results for quadratic responses when restart from RESULTS.RSP file was tried.
This fixes it:

In file:
DALTON-2013.4-Source/DALTON/rsp/rspvec.F

line:
READ (LURSPRES,'(29X,3F15.8)') FRQB, FRQC, QUAVAL

should read:
READ (LURSPRES,'(/,30X,3F15.8)') FRQB, FRQC, QUAVAL

Best regards,
Perttu

bast
Posts: 1210
Joined: 26 Aug 2013, 13:22
First name(s): Radovan
Last name(s): Bast
Affiliation: none
Country: Germany

Re: Correction to quadratic response restart from RESULTS.RS

Post by bast » 16 Oct 2014, 14:29

dear Perttu,
thanks a lot! your correction is now in the development
repository and will become part of the upcoming
2014 release.
best greetings,
radovan

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