Search found 13 matches

by jtravers70
28 Jul 2020, 00:50
Forum: Running Dalton
Topic: pbe0 functional
Replies: 5
Views: 4194

Re: pbe0 functional

thanks!
by jtravers70
25 Jul 2020, 22:27
Forum: Running LSDalton
Topic: Triplet state from response calculation
Replies: 2
Views: 936

Triplet state from response calculation

Dear All

Is it possible to perform linear response calculations to get the triplet excited states in LSDalton. I did not find any information in the manual.

Best


John
by jtravers70
19 May 2019, 20:14
Forum: Running Dalton
Topic: pbe0 functional
Replies: 5
Views: 4194

pbe0 functional

Dear Developer I tried to perform a single point calculation using the PBE0 functional. I found that "Combine HF=0.25 PBEx=0.75 PBEc=1" and "Combine HF=0.25 RPBEx=0.75 PBEc=1" produced the same results. It seems that PBEx and RPBEx is the same in DALTON 2018 and DAL2016. This does not seem right, as...
by jtravers70
22 Apr 2019, 21:46
Forum: Running LSDalton
Topic: memory requirements when running the quadratic response calculations
Replies: 0
Views: 10259

memory requirements when running the quadratic response calculations

Dear All I am running a transition dipole moment matrix calculation of a large molecule (total 169 atoms, 60 H atoms, ~2500 basis). I am able to run this calculation on a single node using 8 core and 108 Gb memory (still running). I am wondering if i can reduce the single core memory requirement by ...
by jtravers70
22 Feb 2016, 18:04
Forum: Running Dalton
Topic: spin-orbit coupling
Replies: 5
Views: 6993

Re: spin-orbit coupling

Dear Pete Thank you for the suggestions! I will try with different build. Indeed, I recompiled a serial version of DALTON but got the same type of error, so I guess this might be related to the intel compiler (15.0.4). I will try with gfortran/gcc. As for your questions on the symmetry and the choic...
by jtravers70
22 Feb 2016, 00:48
Forum: Running Dalton
Topic: spin-orbit coupling
Replies: 5
Views: 6993

spin-orbit coupling

Dear DALTON experts I tried to compute the spin-orbit coupling constant between S0 and T1 using LR-TDDFT. The calculation works fine for some small test cases. But for the molecule I am working on (C11O3H6), the calculation always failed with an error message like: READT: END reading file /scr/john/...
by jtravers70
24 Oct 2014, 14:47
Forum: Running Dalton
Topic: LR-HF and SOPPA of BH molecule
Replies: 1
Views: 3234

LR-HF and SOPPA of BH molecule

Dear Dalton Users I am using DALTON2013.4 to perform LR-HF calculations of BH(R=1.232 Å) with aug-cc-pVTZ basis. The triplet Pi state calculated by DALTION is 7.35 eV. it is very different from other programs, such as Gaussian, where a negative value (-1.63) is predicted. I thought this is related t...
by jtravers70
09 Dec 2013, 16:40
Forum: Running Dalton
Topic: analytical gradient of LR-TDDFT
Replies: 1
Views: 4215

analytical gradient of LR-TDDFT

Dear Dalton experts, I was trying to do excited state geometry optimization using the analytical gradient of LR-TDDFT. I did not find the relevant part of the manual that describes the gradient calculation of LR-TDDFT. so, I am wondering if this function available in dalton? if yes, how to use it? T...
by jtravers70
05 Dec 2013, 03:18
Forum: Running Dalton
Topic: Transition moments between excited states
Replies: 4
Views: 7840

Re: Transition moments between excited states

Yes, H2O is of C2v, but in my input I have turned the symmetry off.
by jtravers70
04 Dec 2013, 22:35
Forum: Running Dalton
Topic: Transition moments between excited states
Replies: 4
Views: 7840

Transition moments between excited states

Dear Dalton experts I am trying to compute the transition dipole moment between two excited states using the response module. Following the manual, I used "*QUADRA" and ".DOUBLE RESIDUE". But I did not find a way to define the pair of excite states. Also, I have difficulties to understand the output...
by jtravers70
01 Dec 2013, 22:14
Forum: Running Dalton
Topic: non-adiabatic coupling
Replies: 0
Views: 5157

non-adiabatic coupling

Dear Dalton experts I tried to use DALTON 2013 to compute the first order electronic non-adiabatic coupling matrix element. I found in the manual there is a related keyword (.FNAC) and also a test example with a keyword NACME. I am wondering if there is a detailed document for this part of the calcu...