Dalton forum

Prof. Jørgen,

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

Best,
Richard

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...

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...

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...

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...

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...

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.

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...

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...

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 ...

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...

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...

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 (...

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 ...

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...