Search found 18 matches

by m775b097
24 May 2017, 23:38
Forum: Running Dalton
Topic: Damped Cubic Response?
Replies: 3
Views: 4778

Damped Triplet Response?

I hope it's okay to post this subsequent question within this thread; I felt it would be obnoxious to create a new topic just for another question. Is there an implementation for calculating (via DFT) the damped response properties of the triplet states? Limiting this to the lowest triplet state, wo...
by m775b097
17 Oct 2016, 18:22
Forum: Running Dalton
Topic: Damped Cubic Response?
Replies: 3
Views: 4778

Re: Damped Cubic Response?

Even a simple yes or no would suffice - I can (and am) further determining the reasons on my own,
but for now it would really help if someone can just say whether or not Dalton has the capability to compute damped excited-state polarizability?

Thanks,
~Matt
by m775b097
06 Oct 2016, 00:44
Forum: Running Dalton
Topic: Damped Cubic Response?
Replies: 3
Views: 4778

Damped Cubic Response?

Hello all, Forgive me if I missed something in the manual or forums, but I was wondering whether it was possible/had been implemented to calculate damped cubic response properties? Specifically, my goal is to obtain a frequency-dependent, damped/complex excited-state polarizability. To the best of m...
by m775b097
16 Sep 2016, 22:41
Forum: Running Dalton
Topic: Excited-State Polarizability - huge YY tensor element
Replies: 3
Views: 4597

Re: Excited-State Polarizability - huge YY tensor element

Hello again, Sorry for the late response, but I looked into both possibilities. First off, Dr. Vahtras, the HF results do give similarly exploded values for the YY tensor element. But after a few tests, I found that Dr. Ruud was indeed correct about continuing to hit a pole in the response function....
by m775b097
08 Sep 2016, 20:53
Forum: Running Dalton
Topic: Excited-State Polarizability - huge YY tensor element
Replies: 3
Views: 4597

Excited-State Polarizability - huge YY tensor element

Hi all, I'm sorry to repost this question in a new thread, but it's been a week since I've posted it at the end of a similar-topic thread with no response, and I wasn't sure if anyone had seen it? Specifically, I am currently comparing static excited-state polarizability calculations in DALTON with ...
by m775b097
01 Sep 2016, 23:00
Forum: Running Dalton
Topic: Excited State Polarizabilities
Replies: 3
Views: 7383

HUGE tensor element - Re: Excited State Polarizabilities

Hi all, I've come across another issue (and didn't want to spam the forum with multiple similarly-titled threads, so I'm hoping this will suffice?) in my benchmark calculations, and I was hoping someone might be able to shed some light on my situation. Specifically, I am currently comparing static e...
by m775b097
19 Jul 2016, 21:48
Forum: Running Dalton
Topic: memory problems using SOPPA (NMR couplings)
Replies: 26
Views: 23361

Re: memory problems using SOPPA (NMR couplings)

Hi Drs. Taylor, Ruud, and Jensen, Thanks so much for the (hopefully not too obvious) assistance. Being still new to DALTON, I had indeed overlooked the .DIRECT calculation input. Having run and finally obtained the results, it circumvented the bug gracefully and appears to work perfectly. Thanks so ...
by m775b097
11 Jul 2016, 20:30
Forum: Running Dalton
Topic: memory problems using SOPPA (NMR couplings)
Replies: 26
Views: 23361

Re: memory problems using SOPPA (NMR couplings)

Hello everyone, I was wondering if I could get in on this (in-progress?) discussion, as I ran into a similar problem when attempting to compute the excited-state polarizabilities of a somewhat large molecule. I've attached the failed .out file, but suffice to say I end with the same result: MEMGET E...
by m775b097
27 May 2016, 19:10
Forum: Running Dalton
Topic: CIS failed RSPVEC convergence + negative polarizabilities?
Replies: 4
Views: 8056

Re: CIS failed RSPVEC convergence + negative polarizabilitie

Hi Dr. Ruud, Thank you so much for clarifying the Polarizability issue - I'm afraid I'm still learning the finer points of the theory and so end up making some pretty ignorant mistakes, but that explains a great deal. As for the lack of convergence....well I chose the geometry because I had previous...
by m775b097
26 May 2016, 21:45
Forum: Running Dalton
Topic: CIS failed RSPVEC convergence + negative polarizabilities?
Replies: 4
Views: 8056

CIS failed RSPVEC convergence + negative polarizabilities?

Hello again, So I am attempting to run Excited-State Polarizability calculations, and I came across some curious results. I've attached three separate files....no wait I'm sorry I guess the forum isn't letting me attach multiple files? Whatever - anyway the file I do have attached is for a calculati...
by m775b097
24 May 2016, 00:28
Forum: Running Dalton
Topic: Excited State Polarizabilities
Replies: 3
Views: 7383

Excited State Polarizabilities

Hello again, So I am attempting to calculate Excited State Polarizabilities. In short, my main questions (which I sort of answered myself) are: (1) where are the results printed? and (2) can I send a job that prints out 'all' 6 unique elements of the tensor at once? But I'll add the full story to be...
by m775b097
06 May 2016, 00:10
Forum: Running Dalton
Topic: NUCPRO Nuclei too close ERROR
Replies: 12
Views: 12922

Re: NUCPRO Nuclei too close ERROR

Hi Vincenzo, You're probably right that it is not simply a problem of missing spaces - I am not entirely sure what, specifically, the code that reads the .mol files is looking for. Technically, all I can say for sure is that it reads Tab as 0 somehow. And that I got it to work by using spaces. ANYwa...
by m775b097
04 May 2016, 17:06
Forum: Running Dalton
Topic: Damped Response Error: No new trial vectors
Replies: 4
Views: 7741

Re: Damped Response Error: No new trial vectors

Hi Drs. Ruud and Jensen, Thank you so so much for all the information - you're right that I am fairly ignorant of the numerics and computational processes that go into the commands I'm trying to execute. In addition to initially checking my results here with those from another QM package (hence the ...
by m775b097
03 May 2016, 22:51
Forum: Running Dalton
Topic: Damped Response Error: No new trial vectors
Replies: 4
Views: 7741

Damped Response Error: No new trial vectors

Hi all, I'm sorry if this is something I've overlooked from the manual or the rest of the Forum, but I haven't seen anyone else with what I assume is a fairly simple problem. I'm attempting to perform a calculation of damped response polarizability, but am clearly missing some input considerations b...
by m775b097
03 May 2016, 22:32
Forum: Running Dalton
Topic: NUCPRO Nuclei too close ERROR
Replies: 12
Views: 12922

Re: NUCPRO Nuclei too close ERROR

If anyone's reading this (and comes across a similar problem), I've found the issue. I was using a script to create .mol files and, in transcribing the geometries, I used Tab as the delimiter e.g.: C [tab] -4.21025 [tab] -0.506234 [tab] -9.53220e-05 [linebreak] .......which by default read as values...
by m775b097
27 Apr 2016, 17:23
Forum: Running Dalton
Topic: NUCPRO Nuclei too close ERROR
Replies: 12
Views: 12922

Re: NUCPRO Nuclei too close ERROR

I'm sorry - I've edited the original message to include the output.
Thanks,
~Matt
by m775b097
27 Apr 2016, 17:20
Forum: Running Dalton
Topic: Excited State Optimization/Frequencies
Replies: 1
Views: 4455

Excited State Optimization/Frequencies

Hello again, I am very new to Dalton, so I apologize if the solution is something simple I overlooked in the manual or haven't considered. I'm trying to run an excited-state optimization and/or excited-state frequency calculation in DFT (testing in H 2 O, if that matters). But I am confused on how t...
by m775b097
27 Apr 2016, 16:51
Forum: Running Dalton
Topic: NUCPRO Nuclei too close ERROR
Replies: 12
Views: 12922

NUCPRO Nuclei too close ERROR

Hi, First off, I'm sorry if this is an obvious fix, but I'm new to Dalton and have been up and down this board and it didn't seem like anyone else had this problem. I'll add the details below, but in short I keep getting an error in NUCPRO saying the nuclei are too close: SYMGRP: Point group informa...