Search found 9 matches

by rlt92
11 Apr 2020, 19:17
Forum: Installing Dalton
Topic: Test Failures after Building Dalton 2020
Replies: 7
Views: 2296

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: 2296

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: 2296

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: 2296

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: 1462

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: 2486

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: 2486

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: 2065

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: 2065

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...