Search found 12 matches

by ejberquist
09 Aug 2017, 21:25
Forum: Installing Dalton
Topic: Dalton 2016 Installation Issue
Replies: 2
Views: 2416

Re: Dalton 2016 Installation Issue

It looks like you have extra stuff in /opt that you probably don't want. Is it from an old MacPorts install? If you clean that out so there are no conflicts, I've had no problems using the compilers from Homebrew ( brew install gcc ) with this script: #!/bin/bash # source me! ver=2016.2 dir_build="$...
by ejberquist
23 Mar 2017, 02:14
Forum: Bug reports
Topic: Typo in integral definition for .EFGCAR?
Replies: 1
Views: 1370

Typo in integral definition for .EFGCAR?

I think there might be a typo in the equation for the Cartesian electric field gradient integrals for .EFGCAR , and that the prefactor of (1/3) should not be present. Ignoring symmetry and their prefactors, each component of the EFG integrals should be the same as for the spin-dipole integrals. That...
by ejberquist
20 May 2016, 16:35
Forum: Running Dalton
Topic: Increase number of starting trial vectors for RESPONSE?
Replies: 2
Views: 4084

Re: Increase number of starting trial vectors for RESPONSE?

Hi Olav,

I'm looking to do this for a linear response property calculation; this only seems to work when calculating the residues, which I'm not interested in.

Eric
by ejberquist
19 May 2016, 17:08
Forum: Running Dalton
Topic: Increase number of starting trial vectors for RESPONSE?
Replies: 2
Views: 4084

Increase number of starting trial vectors for RESPONSE?

Is it possible to increase the number of starting trial vectors and the initial size of the reduced subspace in the linear response module? I know about changing the maximum number of trial vectors and the maximum dimension, but not the starting values.
by ejberquist
20 Apr 2016, 21:06
Forum: Bug reports
Topic: [SOLVED] Typos in manual under **RESPONSE/*LINEAR
Replies: 1
Views: 3541

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

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....
by ejberquist
22 Jan 2016, 20:08
Forum: Bug reports
Topic: Incorrect number of electrons and magnetizabilities
Replies: 6
Views: 6310

Re: Incorrect number of electrons and magnetizabilities

I should have been more clear; they all give the same energy, but those two crash trying to calculate the magnetizability, while the [2,0,0,0]/3 calculation is successful.
by ejberquist
19 Jan 2016, 18:43
Forum: Bug reports
Topic: Incorrect number of electrons and magnetizabilities
Replies: 6
Views: 6310

Re: Incorrect number of electrons and magnetizabilities

Thank you everyone. There are certainly no issues with the energies or occupations, as the ROHF calculations with and without symmetry give the same result as MCSCF active spaces of [1,0,0,0] and [1,1,1,0] for 1 electron and [2,0,0,0] for 3 electrons, all with symmetry, as expected. I don't think I'...
by ejberquist
15 Jan 2016, 19:11
Forum: Bug reports
Topic: Incorrect number of electrons and magnetizabilities
Replies: 6
Views: 6310

Incorrect number of electrons and magnetizabilities

This might be two bugs, but one led to the other. 1. I'm trying to run magnetizability calculations, testing a simple system just to get some numbers (LiH+ doublet, PBE/3-21G), but the program crashes in ABACUS: Number of electrons from numerical integration: 1.999999 Number of electrons from orbita...
by ejberquist
17 Mar 2015, 18:24
Forum: General discussions
Topic: Performance: MPI (OpenMPI) vs. threaded (OpenMP)
Replies: 9
Views: 11068

Re: Performance: MPI (OpenMPI) vs. threaded (OpenMP)

Great, thank you both for your responses. Perhaps I should have been more clear. I asked because I have access to a sizeable supercomputer with both fast individual nodes and fast interconnects; I only mention OpenMPI because that's what we use, although that national computing centers seem to prefe...
by ejberquist
16 Mar 2015, 19:43
Forum: General discussions
Topic: Performance: MPI (OpenMPI) vs. threaded (OpenMP)
Replies: 9
Views: 11068

Performance: MPI (OpenMPI) vs. threaded (OpenMP)

In general, if one has the choice between an MPI parallel and OpenMP parallel implementation, what the optimal choice, performance-wise? I'm assuming it depends on what parts of the package are most often used. For example, I mostly perform SCF calculations followed by linear response, and will prob...
by ejberquist
02 Sep 2014, 17:04
Forum: Running Dalton
Topic: HF g-tensor calculations
Replies: 2
Views: 3500

HF g-tensor calculations

I'm trying to compare electronic g-tensor results between the latest versions of ORCA and DALTON, and the results are off by quite a bit. I don't know if it's due to the use of a UHF wavefunction rather than the ROHF linear response formulation, maybe someone can take a look at the output and see if...
by ejberquist
26 Feb 2014, 22:35
Forum: Running Dalton
Topic: Setting threshold for NMR shieldings
Replies: 1
Views: 2579

Setting threshold for NMR shieldings

When calculating NMR shielding tensors:

Code: Select all

**DALTON INPUT
.RUN PROPERTIES
**WAVE FUNCTIONS
.DFT
 PBE0
**PROPERTIES
.SHIELD
**END OF DALTON INPUT
How do I set the convergence threshold? Is it:

Code: Select all

*LINRES
.THRESH
 1.0D-5
Or is it somewhere under **RESPONSE? There seems to be some overlap. Thanks.