Search found 5 matches

by leonid
09 Jun 2019, 13:56
Forum: Running Dalton
Topic: frozen core approx. with soppa
Replies: 2
Views: 621

frozen core approx. with soppa

Dear Dalton Community, I'm calculating the dispersion coefficients using SOPPA(CCSD) and I want to use the frozen core approx. which is not the default one in Dalton. Here is the example for Ne. It looks like Dalton does not recognize the command .FREEZE 1 0 like e.g. for regular CCSD calculations. ...
by leonid
14 Mar 2018, 12:05
Forum: Running Dalton
Topic: Asympotic correction .DFTAC does not work for open shell species
Replies: 1
Views: 1461

Asympotic correction .DFTAC does not work for open shell species

Dear Dalton Community, I was testing the .DFTAC correction and it works well for closed shell species, e.g. it improves the accuracy of such properties as static polarizability. However, Dalton ignores it in the case of open shell atoms (molecules), the outputs with and without .DFTAC are identical ...
by leonid
11 Oct 2017, 13:53
Forum: Running Dalton
Topic: Changing of the maximum allowed parameters in the header files for *CCQR calculations
Replies: 1
Views: 2012

Changing of the maximum allowed parameters in the header files for *CCQR calculations

Dear Dalton Experts, I was doing calculations of the transition moments between excited states and got the following error (see input1.x files) @ NUMBER OF SPECIFIED VECTORS EXCEED THE MAXIMUM ALLOWED @ MAXQRN2 = 100 NQRN2 = 101 The maximum allowed MAXQRN2 value is defined in the header file in ccn2...
by leonid
12 Jul 2017, 09:53
Forum: Running Dalton
Topic: Static and dynamic hyperpolarizabilities by CCSD(T)
Replies: 5
Views: 5628

Re: Static and dynamic hyperpolarizabilities by CCSD(T)

Dear Dalton Experts, (I am writing here not to create too many topics.) I need to calculate dipole-dipole-quadrupole beta at imaginary frequencies. One can do it using the dispersion coefficients D(n,m) (see chapters 21.4 and 31.4 of 2016 manual) for dipole-dipole-dipole beta. Is it possible to calc...
by leonid
10 Jun 2016, 10:19
Forum: Running Dalton
Topic: computing dispersion coeffs
Replies: 3
Views: 7314

Re: computing dispersion coeffs

Dear Colleagues, I am also interested in calculating dynamic polarizability (plrb) tensor alpha(l,m,l',m') for imaginary frequencies. I need it for calculating long-range van der Waals dispersion (and induction with multipole moments) coefficients. I have searched the forum and here are some related...