[SOLVED] Typos in manual under **RESPONSE/*LINEAR

This section is no longer in use. If you found a bug, please file an issue on the Dalton or LSDalton GitLab.
Posts: 12
Joined: 26 Feb 2014, 22:05
First name(s): Eric
Last name(s): Berquist
Affiliation: University of Pittsburgh
Country: United States

[SOLVED] Typos in manual under **RESPONSE/*LINEAR

Post by ejberquist » 20 Apr 2016, 21:06

For at least the 2015 and 2016 versions of the manual, under the selection of linear response operators:
.FERMI Sets A and B to be all spin-dipole operators found on the file AOPROPER, i.e. all
spin-dipole operators requested in the **INTEGRALS input module.
1. .FERMI should actually be .SPIN-D.

2. .ECD and .OECD are not valid selections.

Posts: 395
Joined: 27 Jun 2013, 18:44
First name(s): Hans Jørgen
Middle name(s): Aagaard
Last name(s): Jensen
Affiliation: Universith of Southern Denmark
Country: Denmark

Re: Typos in manual under **RESPONSE/*LINEAR

Post by hjaaj » 21 Apr 2016, 09:02

Thank you for your bug report.

The .FERMI error is clearly a cut and paste error, and I have now corrected it to .SPIN-D for the coming Dalton2016.2 release.

I believe the .ECD and the .OECD should be valid (and functioning) selections, although I can see they do not enter in any test in the test suite. Note that they are only valid together with the .SINGLE keyword -- something which is clearly not obvious from the manual. This is true for many more of the keywords, we should restructure that part of the manual to make that clear. I have created a "to-do" for that.


Who is online

Users browsing this forum: No registered users and 1 guest