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Release of Dalton2015

Posted: 18 Feb 2015, 21:23
by hjaaj
Dear Dalton and LSDalton users,

The Dalton author group is happy to announce the release of Dalton2015.

See for up-to-date information about how to obtain a licence and download the new release; and how to cite use in publications.
Note that we have a simplified procedure for users with valid a Dalton2013 licence (if you remember your username and password).

New features reflect both developer interests and requests by users:

* LSDalton
- Geometry optimizations:
- - Quasi-Newton transition state optimization
- - HOPE algorithm
- Automated Counterpoise corrected DFT, HF, DEC-MP2 and CCSD interaction energies
- Dynamics: Nose-Hoover thermostat
- DFT-D3 and DFT-D3(BJ) dispersion energy corrections
- Performance improvements:
- - Charge-constrained ADMM exchange (energy+gradients)
- - Optimized Complex Polarization Propagator (CPP) solver for LSresponse
- Quadratic Response calculation to compute full dipole moment matrices in LSDalton

* Dalton
- CPP (Complex Polarization Propagator): MChD, NSCD
- Extensions of the polarizable embedding model (QM/MM via PE library):
- - PE-MCSCF wave function and linear response
- - PE-CPP damped linear response
- - PE for magnetic linear response using London atomic orbitals (LAOs)
- PCM-SOPPA excitation energies
- QFIT (electrostatic potential fitted charges)
- QM/CMM approach
- DFT-D3 and DFT-D3(BJ) dispersion energy corrections

- Read EMSL Dalton format :-)
- New included basis sets: pc-seg by Frank Jensen
- Many small improvements here and there

We have enjoyed working out the theory for all the new features and implementing them. We hope that you will also find them useful.

We cannot offer the update mechanism for patches this time, altough nice it has been too time-consuming for us to maintain. We will of course still provide new tar files with the whole program after each patch - so save your username and password.

On behalf of all the Dalton2015 authors,

Hans Jørgen Aa. Jensen

Re: Release of Dalton2015

Posted: 19 Feb 2015, 18:01
by bast
Dear Dalton and LSDalton users,

we had an issue with the release tarball
which was incomplete. This has been fixed now.
For those of you who already have downloaded
the tarball prior to this notice, you have to download
again. I apologize for the inconvenience.

best regards,