Search found 35 matches

by sonco
25 Oct 2017, 09:47
Forum: Running Dalton
Topic: problem to use asymmetric Lanczos algorithm
Replies: 4
Views: 1922

Re: problem to use asymmetric Lanczos algorithm

Dmytro,
.DIPLEN works, but the results are printed on a separate file. Let me check your input and send you info later today.
The Lanczos code & manual on the release branch hasve not been updated for some time (MY FAULT!) since it was quite
experimental and not particularly efficient.
Sonia
by sonco
05 May 2017, 15:16
Forum: Bug reports
Topic: CC2 Energy: wrong MP2 values leading to failure
Replies: 10
Views: 5209

Re: CC2 Energy: wrong MP2 values leading to failure

Hello,
I can try and have a look by the end of next week.
Sonia
by sonco
09 Jul 2016, 09:33
Forum: Running Dalton
Topic: using CCQR2R
Replies: 5
Views: 5170

Re: using CCQR2R

Dear Marcin,
I had patched a fix to do what you want for HF and DFT on a personal version of Dalton. I can dig it out for you Monday, if you want.
For CC it should be feasible already, but then the definition of moments is more tricky as you have different left and right ones.
Sonia
by sonco
29 Apr 2016, 08:07
Forum: Running Dalton
Topic: Phosphorescence lifetime formula used in dalton.
Replies: 9
Views: 8767

Re: Phosphorescence lifetime formula used in dalton.

Pete is of course 100% right, most important is the choice of basis/method for the system you want to treat. But it's always good to make sure the formula is used is the one
one wanted to use :-)

--
Sonia
by sonco
29 Apr 2016, 08:02
Forum: Running Dalton
Topic: Phosphorescence lifetime formula used in dalton.
Replies: 9
Views: 8767

Re: Phosphorescence lifetime formula used in dalton.

In the dalton manual, at the beginning of the section describing the keywords for phosphorescence (Quadratic Response section)
there is a list of references.
Check those dealing with triplet quadratic response.

Sonia
by sonco
13 Apr 2016, 12:47
Forum: Running Dalton
Topic: Quadratic response calculation
Replies: 21
Views: 17293

Re: Quadratic response calculation

And yes, you'll compute the energy S2-S1 by difference [E(S2) - E(S0)]- [E(S1) - E(S0)]= 0.16733093-0.13170418=0.03562675 a.u.

Sonia
by sonco
12 Apr 2016, 17:40
Forum: Running Dalton
Topic: Too many chains - PT1SOR
Replies: 1
Views: 3512

Too many chains - PT1SOR

Hello, I was running a rotational g of SO with MCSCF and a relatively small CAS and the aug-cc-pCV5Z basis set. The calculation dies with this error: Too many chains - PT1SOR forrtl: severe (71): integer divide by zero Does anyone know what this is about? (I have run all basis aug-cc-pVXZ and aug-cc...
by sonco
12 Apr 2016, 16:36
Forum: Running Dalton
Topic: Quadratic response calculation
Replies: 21
Views: 17293

Re: Quadratic response calculation

Hello, your input looks fine if you run in C1 symmetry, otherwise you need to specify the number of roots per IRREP. The relevant output looks like this @Transition moment <B | A | C> in a.u. for @A operator label, symmetry, spin: XDIPLEN 1 0 @B excited state no., symmetry, spin: 1 1 0 @C excited st...
by sonco
04 Apr 2016, 15:08
Forum: Installing Dalton
Topic: Compiling dalton2016 with intel 16.0.2 20160204
Replies: 0
Views: 4866

Compiling dalton2016 with intel 16.0.2 20160204

Dear all, had anyone succeeded in compiling Dalton2016 in serial mode with intel 16.0.2 20160204 (& mkl)? I get a warning and an error. The warning is also weird, since the missing file is actually where it is supposed to be... ld: warning: libintlc.so.5, needed by /opt/intel/compilers_and_libraries...
by sonco
08 Mar 2016, 09:05
Forum: Running Dalton
Topic: g-tensor (and rot g) calculations / MCSCF
Replies: 5
Views: 4580

Re: g-tensor (and rot g) calculations / MCSCF

Thanks Olav.
Did you have a chance to check the problem with the rotational g as well? The input files are in the tar ball.
Sonia
by sonco
06 Mar 2016, 20:37
Forum: Running Dalton
Topic: g-tensor (and rot g) calculations / MCSCF
Replies: 5
Views: 4580

Re: g-tensor (and rot g) calculations / MCSCF

The oxygen files are now attached as tar file. I followed the example in the rsp_g_cas and used the CAS1 space
of Spectrochimica Acta Part A 60 (2004) 1027–1041.
Thanks
Sonia
by sonco
06 Mar 2016, 08:57
Forum: Bug reports
Topic: Numerical geometry optimization with symmetry detection
Replies: 6
Views: 6407

Re: Numerical geometry optimization with symmetry detection

Dear Miro,
if your target is the optimized MP2 geometry, you can run it analytically via
the coupled cluster module.
Best regards
Sonia
by sonco
04 Mar 2016, 19:36
Forum: Running Dalton
Topic: g-tensor (and rot g) calculations / MCSCF
Replies: 5
Views: 4580

g-tensor (and rot g) calculations / MCSCF

(I am posting this again as it got the wrong Subject in my previous post) Dear all, I have been trying to run calculations of g tensors and rotational g tensors for the molecules SO and O2 (both triplet). I followed from the O2 case in the test suite (rsp_g_cas) and modified it to adapt to the SO ca...
by sonco
04 Mar 2016, 19:28
Forum: Running Dalton
Topic: HF g-tensor calculations
Replies: 2
Views: 3589

g-tensor (and rot g) calculations / MCSCF

Dear all, I have been trying to run calculations of g tensors and rotational g tensors for the molecules SO and O2 (both triplet). I followed from the O2 case in the test suite (rsp_g_cas) and modified it to adapt to the SO case. As soon as I select a CAS space that is larger that just the two singl...
by sonco
30 Nov 2015, 11:02
Forum: Running Dalton
Topic: Two photon absorption
Replies: 10
Views: 10474

Re: Two photon absorption

Hi,
I admit you lost me... in the table I mention there should be tabulated the values of the cross section (sigma) for different values of energy
and for two different polarization (linear and circular) - 8th column in the "Two-photon absorption summary ".
Isn't that what you need?
Sonia
by sonco
30 Nov 2015, 10:24
Forum: Running Dalton
Topic: Two photon absorption
Replies: 10
Views: 10474

Re: Two photon absorption

You need to look a few lines below what you wrote us in your output: there should be a table like this (the actual digits in the table are from another system than yours, so do not bother. You need to look into your output file) | Two-photon absorption summary | +-----------------------------------+...
by sonco
14 Oct 2015, 13:21
Forum: Running Dalton
Topic: Lanczos excitation energies and oscillator strengths
Replies: 5
Views: 3902

Re: Lanczos excitation energies and oscillator strengths

Dear Bruno, the two files are in the scratch directory and you have to make sure you back them up. Do you use the dalton script to run you calculations, or do you have a "hand-made" script? VERY IMPORTANT: Please also note that you need to comment out .SUMRULES in the input. Unfortunately in your cu...
by sonco
14 Oct 2015, 10:28
Forum: Running Dalton
Topic: Lanczos excitation energies and oscillator strengths
Replies: 5
Views: 3902

Re: Lanczos excitation energies and oscillator strengths

Dear Bruno, that is my fault, the Lanczos code in the release was still very experimental and the manual is missing one important piece of information, namely that is that two additional output files have to be saved when running Lanczos: - the CCEXCIL file, which contains the computed oscillator st...
by sonco
08 Oct 2015, 18:53
Forum: Running Dalton
Topic: ERROR, Reason: Symmetry mismatch in input
Replies: 2
Views: 2669

Re: ERROR, Reason: Symmetry mismatch in input

Dear Bruno, Your MOL file is such that C2v will be automatically detected. In such case the correct input is **DALTON .RUN WAVE FUNCTIONS **INTEGRAL .DIPLEN **WAVE FUNCTIONS .CC *CC INPUT .CCSD .NSYM 4 *CCEXCI .NCCEXC 0 3 0 0 !0 states in IRREP 1 (A1) and 3 state in IRREP 2 (B1), 0 in irrep 3 (B2) a...
by sonco
29 Sep 2015, 20:45
Forum: Running Dalton
Topic: Format for explicit contracted basis set
Replies: 2
Views: 3747

Re: Format for explicit contracted basis set

Hi Carlos, I didn't check the original reference, but the format looks totally wrong to me. The precise format is specified somewhere in the manual (there where the INTGRL input is explained), but you can also check the format in one of the basis sets in the basis set library - it's almost intuitive...
by sonco
21 Sep 2015, 09:49
Forum: Running Dalton
Topic: Non-adiabatic coupling between excited states
Replies: 3
Views: 4091

Re: Non-adiabatic coupling between excited states

Following Kenneth's reply about having the functionality in openRSP, I had time ago expressed my interest
in having NACME to Daniel and Magnus, and sent Daniel some references.
So you can count on me in the number of interested people ;-)
Best
Sonia
by sonco
14 Jul 2015, 14:30
Forum: Running Dalton
Topic: DFT calculation of Polarizabilities
Replies: 2
Views: 3621

Re: DFT calculation of Polarizabilities

Hi,
that will be an open shell.
I have the feeling (but someone else can correct me if I am wrong) this case is not supported at the DFT level
Sonia
by sonco
08 Apr 2015, 11:14
Forum: Running Dalton
Topic: CC2 Geometry Optimization problem
Replies: 3
Views: 2979

Re: CC2 Geometry Optimization problem

Hello, there is an input example on page 163 of the dalton manual (2015) on the daltonprogram.org webpage. Indeed, as Kenneth pointed out, your problem was the lack of specification of the integrals needed (derivative overlap and Hamiltonian) in the *INTEGRALS section. Note that the CC code will opt...
by sonco
24 Mar 2015, 19:53
Forum: Running Dalton
Topic: Symmetry in CCSD calculations
Replies: 6
Views: 3556

Re: Symmetry in CCSD calculations

Then you have a buggy code, either as such or as a result of the compilation.
Which version are you using? Have you tried installing the latest released version?
Did you run the test suite when you installed the code? Did the CC tests pass?
Sonia
by sonco
24 Mar 2015, 14:38
Forum: Running Dalton
Topic: Symmetry in CCSD calculations
Replies: 6
Views: 3556

Re: Symmetry in CCSD calculations

I have now tried 64int on my mac (using gfortran) and the results are still ok.
What I notice is that your first CCSD iteration energy is already wrong in the case with symmetry,
and it iterates 16 times (versus 9 when you don't use symmetry).
Have you seen this problem in any other case?
Sonia