Search found 10 matches

by pierrebeaujean
16 Jun 2016, 18:59
Forum: Running Dalton
Topic: [SOLVED] "finite field with non tot.sym. operator"
Replies: 3
Views: 5597

Re: "finite field with non tot.sym. operator"

Thanks, this is a symmetry related problem (the manual is not very explicit on the subject, and the error quite cryptic, thanks for this quick answer). I will try to set up as much symmetry as I can (probably Cs, thought). I move on directly to the final suggestion: Finally, what is it you want to c...
by pierrebeaujean
16 Jun 2016, 17:17
Forum: Running Dalton
Topic: [SOLVED] "finite field with non tot.sym. operator"
Replies: 3
Views: 5597

[SOLVED] "finite field with non tot.sym. operator"

Hello, I'm trying to perform finite field calculations, but I'm getting a strange error. It's water with DFT (BLYP) and d-aug-cc-pVTZ, but no matter the method (I try with Hartree-Fock) or the basis set, the error is the same. Here is the .dal file : **DALTON INPUT .RUN PROPERTIES **INTEGRALS .DIPLE...
by pierrebeaujean
06 Feb 2016, 19:46
Forum: Bug reports
Topic: [SOLVED] Cannot obtain hyperpolarizabilities with CC3
Replies: 12
Views: 12925

Re: Cannot obtain hyperpolarizabilities with CC3

Oh, ok, I get it ... It only happen in direct mode. I always run my calculations with .DIRECT, which is not the case for you, xiongyan21, and infact, in non-direct mode, it's working.

Even if the performance are worst in non-direct mode, it's better than with no symmetry :)
by pierrebeaujean
06 Feb 2016, 18:51
Forum: Bug reports
Topic: [SOLVED] Cannot obtain hyperpolarizabilities with CC3
Replies: 12
Views: 12925

Re: Cannot obtain hyperpolarizabilities with CC3

Dear xiongyan21,

I'm confuse. I try on the cluster of my university (on the 2016 version) with 12Gio of memory, and I still get an error o_O ! I suppose that you use the default Blas/Lapack of your Mac OSX, do you ?
by pierrebeaujean
06 Feb 2016, 09:51
Forum: Bug reports
Topic: [SOLVED] Cannot obtain hyperpolarizabilities with CC3
Replies: 12
Views: 12925

Re: Cannot obtain hyperpolarizabilities with CC3

Just to be sure we are on the same page, here is the two files that work for sure: (notice the "nosymmetry")
by pierrebeaujean
06 Feb 2016, 09:48
Forum: Bug reports
Topic: [SOLVED] Cannot obtain hyperpolarizabilities with CC3
Replies: 12
Views: 12925

Re: Cannot obtain hyperpolarizabilities with CC3

Lucky you ! (I check, and you get the same results, but I have a lot of zero ones without the symmetry) But there is probably something behind it: what is the operating systems on which Dalton runs ? which math library do you use ? How many memory do you give to your job ? Sorry for all those questi...
by pierrebeaujean
05 Feb 2016, 17:14
Forum: Bug reports
Topic: [SOLVED] Cannot obtain hyperpolarizabilities with CC3
Replies: 12
Views: 12925

Re: Cannot obtain hyperpolarizabilities with CC3

TL;DR: add .NONREL to the *CCFOP input group do not use .DIRECT . ------------------- Dear Christof, dear xiongyan21, So I made some tests on my own (and with the help of a colleague to go trough the source code). There is two things going on there ... First, there is this issue with the first-orde...
by pierrebeaujean
04 Feb 2016, 15:03
Forum: Bug reports
Topic: [SOLVED] Cannot obtain hyperpolarizabilities with CC3
Replies: 12
Views: 12925

Re: [SOLVED] Cannot obtain hyperpolarizabilities with CC3

Oups, I speak to fast. It works with the STO-3G basis set. But if I increase the size of the basis set (back to aug-cc-pVDZ), I get a SIGSEGV: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7FC2289F0587 #1 0x7FC2289F0B9E #2 0x7FC2255A61...
by pierrebeaujean
04 Feb 2016, 10:55
Forum: Bug reports
Topic: [SOLVED] Cannot obtain hyperpolarizabilities with CC3
Replies: 12
Views: 12925

Re: Cannot obtain hyperpolarzibailities with CC3

Christiansen, Gauss & Stanton implemented the CC3 quadratic response in ACES II (Mainz version)... The implementation in Dalton was coded by Pawlowski and Jorgensen. Oups, my bad, I read to fast the "technical detail section". Thanks for the correction. As work around you can try 2 things: 1) delet...
by pierrebeaujean
04 Feb 2016, 09:37
Forum: Bug reports
Topic: [SOLVED] Cannot obtain hyperpolarizabilities with CC3
Replies: 12
Views: 12925

[SOLVED] Cannot obtain hyperpolarizabilities with CC3

EDIT: SOLVED, workaround and some debugging in this message !! Hello, I would like to report what seems to be a bug with CC3. I try to reproduce some results from this paper , so I run this .dal on the geometry of water : **DALTON INPUT .DIRECT .RUN RESPONSE **INTEGRAL .DIPLEN **WAVE FUNCTIONS .CC ...