Search found 15 matches

by rlt92
10 Oct 2020, 02:47
Forum: Running Dalton
Topic: Molden inp files not showing symmetry
Replies: 6
Views: 177

Re: Molden inp files not showing symmetry

Prof. Jørgen,

Thanks for all the advice! You've been very helpful. I'll likely simplify the active space for future calculations.

Best,
Richard
by rlt92
05 Oct 2020, 00:48
Forum: Running Dalton
Topic: Molden inp files not showing symmetry
Replies: 6
Views: 177

Re: Molden inp files not showing symmetry

As a follow up to the original issue, it looks like the software I was using to visualize the molecular orbitals (avagadro) wasn't correctly reading the files Jmol was able to correctly read the files. I'm still not sure why avagadro was having a hard time with these files but at least the issue was...
by rlt92
04 Oct 2020, 23:03
Forum: Running Dalton
Topic: Molden inp files not showing symmetry
Replies: 6
Views: 177

Re: Molden inp files not showing symmetry

Hi Prof. Jensen, Thanks for your reply. for this particular calculation i was replicating a literature MCSCF calculation of nitrobenzene. From what I gather they wanted to include the effects of the non-bonding orbitals around the oxygens which is why they only included 1 orbital for b1 and 1 orbita...
by rlt92
03 Oct 2020, 07:03
Forum: Running Dalton
Topic: Molden inp files not showing symmetry
Replies: 6
Views: 177

Molden inp files not showing symmetry

Hi, I've been working on a wave function calculation on nitrobenzene with explicit C2v symmetry and to help ensure I'm setting up the calculation correctly I've been visualizing the orbitals using the output molden inp file. In comparison with literature orbitals I was expecting to see orbitals with...
by rlt92
10 Sep 2020, 09:39
Forum: Running Dalton
Topic: Can Dalton report real and imagenary components of the dipole matrix elements?
Replies: 5
Views: 1393

Re: Can Dalton report real and imagenary components of the dipole matrix elements?

Thank you for the response. While the dipole operator is real, I guess I was expecting that the wave function would have real and imaginary components which would result in real and imaginary values of the dipole operator (spherical harmonics of a hydrogen atom come to mind as an example). Maybe thi...
by rlt92
08 Sep 2020, 02:06
Forum: Running Dalton
Topic: Can Dalton report real and imagenary components of the dipole matrix elements?
Replies: 5
Views: 1393

Can Dalton report real and imagenary components of the dipole matrix elements?

Hi, as part of my project I'm interested in computing dipole transition matrix elements between a range of states including the ground state and a set of excited states in nitrobenzene. I've been using Dalton to perform an MCSCF wavefunction calculation to compute the ground state configuration then...
by rlt92
11 Apr 2020, 19:17
Forum: Installing Dalton
Topic: Test Failures after Building Dalton 2020
Replies: 7
Views: 3137

Re: Test Failures after Building Dalton 2020

Thanks for the replies. Initially I built Dalton2018 using python 3.6 so I tried python 3.7 and that solved the UnicodeDecodeError problem. The out of memory issue is still there but since I didn't try anything to fix that problem I guess that's to be expected.
by rlt92
11 Apr 2020, 09:59
Forum: Installing Dalton
Topic: Test Failures after Building Dalton 2020
Replies: 7
Views: 3137

Re: Test Failures after Building Dalton 2020

For the Dalton 2018 build, here is the log for the benchmark_eri_atzs test that failed and the "LastTest" log file summarizing the errors, the other log files for the failed tests are not available. At first glace the benchmark test failed due to an out of memory condition. The other two tests appea...
by rlt92
11 Apr 2020, 06:39
Forum: Installing Dalton
Topic: Test Failures after Building Dalton 2020
Replies: 7
Views: 3137

Re: Test Failures after Building Dalton 2020

Thanks for the reply, unfortunately I've had similar issues with Dalton 2018 and Dalton 2016. I'm concerned that there is a problem with the versions of the compilers or the math libraries that I'm using for building Dalton. Attached is a recent output file for a build of 2018 Dalton using Intel ope...
by rlt92
10 Apr 2020, 10:14
Forum: Installing Dalton
Topic: Test Failures after Building Dalton 2020
Replies: 7
Views: 3137

Test Failures after Building Dalton 2020

Hi, I've been attempting to build Dalton on my available cluster but I've been running into test failure issues when I've been trying to build Dalton. I've been able to get a working version of Dalton running on my local machine (Dalton 2018) using serial math and serial gnu compilers but I haven't ...
by rlt92
07 Dec 2019, 07:12
Forum: Running Dalton
Topic: Convergence issues when running RESPONSE CUBIC
Replies: 1
Views: 1754

Convergence issues when running RESPONSE CUBIC

Hi this maybe as simple as increasing the iteration number but I would like some help debugging this issue. I've been running MCSCF calculations to compute the frequency dependence of the third order response for nitrobenzene and some of those calculations haven't been converging. The confusing thin...
by rlt92
25 Jun 2019, 19:03
Forum: Running Dalton
Topic: MEMCHK ERROR durring third order response calculation
Replies: 3
Views: 2863

Re: MEMCHK ERROR durring third order response calculation

Thanks for the reply!I'll let you know how it goes after I get a chance to run the calculation. I have one additional question about choosing balanced active spaces. I was under the impression that a balanced active space would have an equal number of occupied vs unoccupied orbitals. Why is this inc...
by rlt92
24 Jun 2019, 20:07
Forum: Running Dalton
Topic: MEMCHK ERROR durring third order response calculation
Replies: 3
Views: 2863

MEMCHK ERROR durring third order response calculation

I'm trying to do an MCSCF calculation using Dalton 2018.1 to compute 2nd order hyperpolarizabilities of nitrobenzene but when I run that calculation I'm running into a MEMCHK error that seams to occur during the response calculation phase. I've tried running dalton with different amounts of memory (...
by rlt92
31 Dec 2018, 04:13
Forum: General discussions
Topic: Isotropic averages in dalton for 2nd order hyperpolarizability
Replies: 1
Views: 2352

Re: Isotropic averages in dalton for 2nd order hyperpolarizability

For anyone who ends up in a similar situation I found a couple of papers that have helped in understanding this translation from micro to macroscopic properties using the output of dalton. Kwak 2015 Rigorous theory of molecular orientational nonlinear optics Kuzyk 2013 Theory of Molecular Nonlinear ...
by rlt92
25 Nov 2018, 07:34
Forum: General discussions
Topic: Isotropic averages in dalton for 2nd order hyperpolarizability
Replies: 1
Views: 2352

Isotropic averages in dalton for 2nd order hyperpolarizability

I'm trying to calculate the isotropic 2nd hyperpolarizability to compare against bulk liquid and gas third order susceptibility measurements from OKE, THG, and Z-scan experiments. Looking at the manual it appears that isotopic averaging is only implemented for Coupled Cluster Calculation and only fo...