Search found 35 matches

by sonco
23 Mar 2015, 19:59
Forum: Running Dalton
Topic: Symmetry in CCSD calculations
Replies: 6
Views: 5603

Re: Symmetry in CCSD calculations

Hello It looks like a problem with your version of the code. The two calculations should of course give the same result to the chosen number of significant digits. I just rerun your calculation with three different versions of the code (2011, 2013, and 2015) on my mac and the results are correct. Co...
by sonco
18 Nov 2014, 11:25
Forum: Running Dalton
Topic: CC C6 (vdW) coefficients
Replies: 9
Views: 9640

Re: CC C6 (vdW) coefficients

Dear Tiago,

Michal is right, and I apologize if my message was misunderstood.
As I wrote, one can use the same _strategy_ described in J. Chem. Phys., Vol. 107, 1997, 10592,
i.e. compute the Cauchy moments for the atom(s), apply Pade approximants and integrate.

Regards
Sonia
by sonco
12 Nov 2014, 17:32
Forum: Running Dalton
Topic: Fortran runtime error in TDDFT excited state energies
Replies: 14
Views: 11575

Re: Fortran runtime error in TDDFT excited state energies

Dear Xiong Yan, could you please send us the MOLECULE.INP file? Without it, we cannot rerun your calculation and verify what you mean by "if the symmetry is employed, the results have large errors" and what is generating the error message with mpirun. If you do not feel like posting the mol file on ...
by sonco
12 Nov 2014, 09:38
Forum: Running Dalton
Topic: CC C6 (vdW) coefficients
Replies: 9
Views: 9640

Re: CC C6 (vdW) coefficients

Dear Yixin,
To be 100% sure I understood you:
Do you want to compute the absorption spectrum directly from the imaginary polarizability computed at different (real) frequencies?
At which level of theory?
All the best
Sonia
by sonco
12 Nov 2014, 09:30
Forum: Running Dalton
Topic: Fortran runtime error in TDDFT excited state energies
Replies: 14
Views: 11575

Re: Fortran runtime error in TDDFT excited state energies

I think the problem in your calculation that does not pass is that you run it with symmetry activated in the MOL file (molecule.inp), but in the DAL file (dalton.inp) you did not account for this when you specify the number of roots you want by .ROOTS 3 The above input is valid if you don't have sym...
by sonco
07 Nov 2014, 11:10
Forum: Running Dalton
Topic: Insufficient spaces in ECCSD
Replies: 1
Views: 3333

Re: Insufficient spaces in ECCSD

At first sight, it's a memory problem
Sonia
by sonco
07 Nov 2014, 10:57
Forum: Running Dalton
Topic: CC C6 (vdW) coefficients
Replies: 9
Views: 9640

Re: CC C6 (vdW) coefficients

Dear Luuk, we already talked about it directly, but I am posting this for the benefit of the Dalton community. One way would be to use the same strategy as used in the analytic implementation of the dispersion coefficients of the polarisability (J. Chem. Phys., Vol. 107, 1997, 10592). The Cauchy mom...
by sonco
04 Nov 2014, 16:19
Forum: Running Dalton
Topic: CCSD error in response calculation
Replies: 5
Views: 7062

Re: CCSD error in response calculation

Yes, in principle I agree with you. The putwa2 (and the getwa2) routines were made rather general, and they only know they have to quit if the IERR variable returns with a value different from zero. (IERR is returned from the call to the Cray PUTWA and GETWA c routines and each value of IERR has a s...
by sonco
04 Nov 2014, 15:13
Forum: Running Dalton
Topic: How to include external basis sets?
Replies: 7
Views: 6550

Re: How to include external basis sets?

You need to prepare a file with your basis set in the same format of those you can find in the basis set library of dalton and put it in the same basis set library. In the MOL file you can then specify the basis set by specifying the name of the file. Note that the library contains a lot of bases, m...
by sonco
29 Aug 2014, 06:27
Forum: Running Dalton
Topic: electric quadrupole-quadrupole polarizability too small
Replies: 14
Views: 12890

Re: electric quadrupole-quadrupole polarizability

Did you check whether it is an origin related problem? Do you have the origin of the coordinate system in the same point in space?