Search found 8 matches

by tlovell
07 Feb 2019, 00:20
Forum: Running LSDalton
Topic: Question about output of the full dipole moment matrix
Replies: 6
Views: 7281

Re: Question about output of the full dipole moment matrix

I would like to clarify how to read the output of the full dipole moment matrix. I would like to know the change in permanent dipole moment between my ground and 1st excited state and ground and 2nd excited state (ie ∣Δµ01∣ and ∣Δµ02∣). To find this, do I figure out the square root of the sum of squ...
by tlovell
24 Jan 2019, 20:15
Forum: Running LSDalton
Topic: Too many rejections when calculating TPA cross sections
Replies: 0
Views: 751

Too many rejections when calculating TPA cross sections

I’m trying to calculate TPA cross sections on a molecule that has previous experimental and computational values. I’m using DAMPED_TPA, at the reported wavelengths, but the cross sections I get are way off (orders of magnitude higher). I thought the issue could be that I was using STO-3G as the basi...
by tlovell
05 Dec 2018, 19:34
Forum: Running LSDalton
Topic: Reading TPA Output Files
Replies: 2
Views: 631

Re: Reading TPA Output Files

Thank you for your response! I thought that's where the cross sections were. My trouble now arises from the units. I'm assuming the energy is in a.u., which I can convert to ev or nm and it matches well with my other calculations and literature reports. However, if the cross section units are in a.u...
by tlovell
03 Dec 2018, 18:15
Forum: Running LSDalton
Topic: Reading TPA Output Files
Replies: 2
Views: 631

Reading TPA Output Files

I recently switched from Dalton to LSDalton because the molecule I was looking at was too big. I ran a very simple TPA calculation on LSDalton, but I'm having trouble reading the output file. I'm interested in the two-photon cross section and the permanent dipole moment change between the ground and...
by tlovell
22 Nov 2018, 01:30
Forum: Running Dalton
Topic: Only PCM CH2CL2 fails
Replies: 20
Views: 2590

Re: Only PCM CH2CL2 fails

I'm interested in the two-photon absorption cross sections, which aren't mentioned in the LSDalton manual... Also, I used the same input file, but applied it to two other molecules (Cy3 and JCM874) and those jobs appear to be working (they've been running for 7 hours). If anyone knows how to modify ...
by tlovell
21 Nov 2018, 18:08
Forum: Running Dalton
Topic: Only PCM CH2CL2 fails
Replies: 20
Views: 2590

Re: Only PCM CH2CL2 fails

Thank you! Unfortunately when I correct the .ALPHA mistake I'm back to the "Too many vertices" error. Is it possible that the molecule is too big? I'm hoping the answer to that is no and that there is a way to make it work.
by tlovell
21 Nov 2018, 00:46
Forum: Running Dalton
Topic: Only PCM CH2CL2 fails
Replies: 20
Views: 2590

Re: Only PCM CH2CL2 fails

Kenneth, Thanks for your quick response! I did as you suggested and I'm no longer getting the "too many vertices" error. However, my job seem to just stop. It doesn't give a direct error message as it did in the past so I'm not really sure how to proceed to troubleshoot. Do you know how to proceed? ...
by tlovell
20 Nov 2018, 18:44
Forum: Running Dalton
Topic: Only PCM CH2CL2 fails
Replies: 20
Views: 2590

Too Many Vertices Error

I’m trying to calculate the two photon cross section in THF for the molecules that I make. I’ve spent a lot of time on the forum trying to trouble shoot my problems, but I’ve hit a wall. I initially got an error that said “TOO MANY SPHERES”. I did as the forum suggested and increased the MXSP and re...