Search found 6 matches

by ajs1
21 Nov 2016, 15:27
Forum: Running Dalton
Topic: Simple calculation on He doesn't converge
Replies: 5
Views: 7624

Re: Simple calculation on He doesn't converge

I find that the problem seems to lie in the asymptotic correction, i.e. with the data lines .DFTAC MULTPOLE TANH 0.90360 0.90360 3.0 4.0 If this section is omitted, the calculation converges in just a few iterations. If the 4.0 is changed to 4.5, it converges, but rather more slowly. This is not une...
by ajs1
16 Nov 2016, 13:12
Forum: Running Dalton
Topic: Simple calculation on He doesn't converge
Replies: 5
Views: 7624

Simple calculation on He doesn't converge

The attached calculation fails to converge using 2016.1 after 60 iterations. The same calculation converged using Dalton 2013 in 8 iterations. Have I overlooked a change in the data format, or is there some other explanation?
by ajs1
10 Jun 2016, 10:35
Forum: Running Dalton
Topic: computing dispersion coeffs
Replies: 3
Views: 8681

Re: computing dispersion coeffs

The CamCASP program can be used with Dalton to calculate molecular or distributed polarizabilities at imaginary frequency and to obtain dispersion coefficients up to C12. See http://www-stone.ch.cam.ac.uk/programs.html#CamCASP.
by ajs1
12 May 2016, 12:06
Forum: Running Dalton
Topic: Wrong number of electrons in DFTINT
Replies: 10
Views: 14394

Re: Wrong number of electrons in DFTINT

I have rerun the calculations using NWChem for the 6 geometries that failed under Dalton-2016. All ran successfully. This suggests to me that there really is a bug in Dalton-2016. (Earlier versions occasionally showed the same problem, but this seems to be a particularly troublesome case.) I could r...
by ajs1
11 May 2016, 14:51
Forum: Running Dalton
Topic: Wrong number of electrons in DFTINT
Replies: 10
Views: 14394

Re: Wrong number of electrons in DFTINT

Thanks for the comments. To clarify a few things: I haven't had this happen to this case or any other when using SCF instead of DFT. I wasn't aware of the recommendations regarding the 64-bit option, but I have rebuilt Dalton without it and the result is the same. This is one of a series of SAPT-DFT...
by ajs1
10 May 2016, 12:20
Forum: Running Dalton
Topic: Wrong number of electrons in DFTINT
Replies: 10
Views: 14394

Wrong number of electrons in DFTINT

Occasionally I get this message in a DFT calculation. After a number of iterations in which the number of electrons from numerical integration is correct, the value is suddenly wildly incorrect (e.g. 106.555 instead of 14) and the calculation aborts. Similar calculations differing only in geometry c...