Search found 10 matches

by qinghua
07 Sep 2017, 06:30
Forum: Running Dalton
Topic: Calculating spin-orbit matrix elements
Replies: 43
Views: 37797

Re: Calculating spin-orbit matrix elements

Dear everyone, I would like to calculate spin-orbit matrix elements between excited states (S1 -> Tn), by the quadratic-response TDDFT approach, on systems containing heavy atoms. The SOC operator makes use of a semi-empirical effective single-electron approximation. The obtained results seems to be...
by qinghua
23 May 2016, 01:46
Forum: Running Dalton
Topic: Calculating spin-orbit matrix elements
Replies: 43
Views: 37797

Re: Calculating spin-orbit matrix elements

Dear Pete,
Many thanks to you for your help!
Thanks again and best regards!
Qinghua
by qinghua
21 May 2016, 09:50
Forum: Running Dalton
Topic: Calculating spin-orbit matrix elements
Replies: 43
Views: 37797

Re: Calculating spin-orbit matrix elements

Dear Pete, Sorry to make you confuse. I am want to computing SOCs between higher-lying singlet and triplet excited states. But in some literature, for example( Dyes and Pigments , 2016 , 130 , 9 and J. Org. Chem . 2015 , 80 , 5958−5963), they respectively using the S1 and T1 optimized geometry. This...
by qinghua
20 May 2016, 14:02
Forum: Running Dalton
Topic: Calculating spin-orbit matrix elements
Replies: 43
Views: 37797

Re: Calculating spin-orbit matrix elements

Dear Olav,

Thank you for your reply! But in some literature they used the S1 or T1 optimized geometry to calculated SOC. It's there any distinctions?

Best regards!

Qinghua
by qinghua
20 May 2016, 13:26
Forum: Running Dalton
Topic: Calculating spin-orbit matrix elements
Replies: 43
Views: 37797

Re: Calculating spin-orbit matrix elements

Dear everyone, I am just a novice in Dalton. I want to computing SOC between higher-lying singlet and triplet excited states. May i ask some questions? 1. When i was doing SOC calculation, should i use the ground state or excited state ( S1 or T1 )? 2. When the symmetry of the molecule is C2 , shoul...
by qinghua
16 May 2016, 02:48
Forum: Installing Dalton
Topic: DALTON-2015.0 running tests failed
Replies: 8
Views: 10204

Re: DALTON-2015.0 running tests failed

Thank you Pete.
by qinghua
15 May 2016, 04:19
Forum: Installing Dalton
Topic: DALTON-2015.0 running tests failed
Replies: 8
Views: 10204

Re: DALTON-2015.0 running tests failed

Dear all,
I am using mpi for running job, but the job is getting failed. Receiving the following error message: ERROR: GRAC not implemented for parallel calculations. Please tell me solution. The attachment is the output file. Thank you!
by qinghua
12 May 2016, 04:06
Forum: Installing Dalton
Topic: DALTON-2015.0 running tests failed
Replies: 8
Views: 10204

Re: DALTON-2015.0 running tests failed

Thanks bast and simensr. I re-compiled DALTON-2016.1 only energy_lucita_gasci failed. The attachment is the LastTest.log and energy_lucita_gasci.out.
by qinghua
11 May 2016, 13:33
Forum: Installing Dalton
Topic: DALTON-2015.0 running tests failed
Replies: 8
Views: 10204

Re: DALTON-2015.0 running tests failed

Dear Simen, Thank you for your reply! I'm just a novice in Unix. The mpiifor version is ifort (IFORT) 16.0.2 20160204. May i ask an stupid question? What is the difference between export DALTON_NUM_MPI_PROCS=2 and export DALTON_LAUNCHER="mpirun -np 8? The mannual say that i can run dalton by script,...
by qinghua
10 May 2016, 14:14
Forum: Installing Dalton
Topic: DALTON-2015.0 running tests failed
Replies: 8
Views: 10204

DALTON-2015.0 running tests failed

Hi everybody, I compiled the parallel Dalton software using the following compilers: ./setup --fc=mpiifort --cc=mpiicc --cxx=mpiicpc, everything passed succesfully. I then tried "make test", but receive the following error message:93% tests passed, 43 tests failed out of 599. The following tests FAI...