Search found 11 matches

by frj
01 Jun 2016, 19:02
Forum: Running Dalton
Topic: memory problems using SOPPA (NMR couplings)
Replies: 26
Views: 27071

Re: memory problems using SOPPA (NMR couplings)

I can't help you with the specific problem, but would like to point out that standard basis sets, like aug-cc-pVTZ, are not suitable for calculating spin-spin coupling constants. I suggest using specialized basis sets, like pcJ-n. pcJ-1 is much smaller than aug-cc-pVTZ, and likely gives much lower b...
by frj
23 May 2016, 07:10
Forum: General discussions
Topic: About Foster-Boys orbitals localization method on J-coupling
Replies: 2
Views: 8721

Re: About Foster-Boys orbitals localization method on J-coup

I cannot help you with the specific error, but want to point out that spin-spin coupling requires specialized basis sets for any decent accuracy. cc-pVTZ is not one of them, I (of course) suggest the pcJ-n.
by frj
22 Sep 2015, 08:40
Forum: Bug reports
Topic: MCSCF EXCITA problem
Replies: 0
Views: 8188

MCSCF EXCITA problem

Using Dalton2015 to run N2 in D2h symmetry with the aug-cc-pVQZ basis and a full valence CASSCF, a calculation asking for the 30 lowest excited states in symmetry 5 (b1u/sigma-u) works fine, but when asking for 40 states, the solver produces errors of the type: **WARNING** EIGENVALUES NOT PAIRED ***...
by frj
13 Sep 2015, 17:55
Forum: Running Dalton
Topic: Non-adiabatic coupling between excited states
Replies: 3
Views: 5557

Non-adiabatic coupling between excited states

The DALTON prop_vibg2 test shows how to calculate non-adiabatic coupling elements between the reference and a number of excited states.
Question: Is it possible also to calculate non-adiabatic coupling elements between excited states?
Frank
by frj
05 Aug 2015, 07:25
Forum: Running Dalton
Topic: P212121
Replies: 5
Views: 7151

Re: P212121

I (no surprise) advocate the use of the pcS-n basis sets for NMR shielding calculations. Let me add three points: 1) The pcS-n are available in a segmented contracted form, pcSseg-n, which are computationally more efficient, but has the same accuracy. 2) The pcSseg-n basis sets are slightly larger t...
by frj
15 Mar 2015, 17:20
Forum: Running Dalton
Topic: Why Oxygen is not supported by pcS-n?
Replies: 7
Views: 6449

Re: Why Oxygen is not supported by pcS-n?

The most recent version of the pcS basis sets are with segmented contraction (pcSseg-n), and they are available for all elements H-Kr, in qualities from 0-4 (unpolarized DZ to polarized 5Z), and they are avaiilable from the EMSL. Unfortunately the Dalton basis set format has changed between versions...
by frj
11 Feb 2015, 21:30
Forum: Running Dalton
Topic: error in nuclear spin-spin coupling calculation
Replies: 15
Views: 14580

Re: error in nuclear spin-spin coupling calculation

I don't have an answer for your problem, but if you get it working, I strongly suggest using a different basis set than 6-31G**. Spin-spin coupling constants require significant uncontraction and additions of several tight functions to get any sensible results. Of course the pcJ-n would be my sugges...
by frj
18 Sep 2014, 08:01
Forum: Bug reports
Topic: shielding vibrational average
Replies: 0
Views: 8041

shielding vibrational average

I have been running the vibrational averaging of shielding constants, as described in the manual, for N-Me-Acetamide. The vibrational averaging at the effective geometry (i.e. non-stationary point) produces a NaN for the last frequency, which (presumably) leads to NaN's in all the vibrational averag...
by frj
22 May 2014, 06:50
Forum: Bug reports
Topic: CASSCF phosphorescence
Replies: 4
Views: 9725

Re: CASSCF phosphorescence

Olav,
Yep, that solves the problem.
Thanks for the help.
Might be a good idea to check for .DETERMINANTS in the code and bomb if not. The MNF-SO results looked reasonable, but actually also change when using .DETERMINANTS

Frank
by frj
20 May 2014, 07:09
Forum: Bug reports
Topic: CASSCF phosphorescence
Replies: 4
Views: 9725

Re: CASSCF phosphorescence

Files attached.
by frj
18 May 2014, 19:29
Forum: Bug reports
Topic: CASSCF phosphorescence
Replies: 4
Views: 9725

CASSCF phosphorescence

I have some 'unusual' results for the transition moments in a phosphorescence calculation, that hints at a Dalton problem. The LiH tests supplied with Dalton check out OK. The actual system is MgH+ with an uncontracted aug-cc-pVDZ run in C2v (z-axis along the molecular axis). The problem is basis se...