Dalton forum

Dear Mr. Pete Taylor, thank you for your quick and interesting answer. You say that I could use SA-state averaging, but one has to use different codes, to perform these kind calculations. But I have to understand throughly what e.g. SA-3 means. Surely more than the averaging of three states and it i...

Hello everybody, I wanted to do an optimization on B5 -dublet, using the former calculated MOs of the cation B5+ and tried to use the .RESTART option and the line " $DALTON15/dalton -t /home/kernel07/chemie/DALTON/TEMP/ -put SIRIUS.RST WALK-IMAGE_ind0.dal B5_GS_def2-tzvp.mol &" but it did'nt work. P...

Hello developers and Dalton-users, I want to repeat a simple scf-calculation on the C-atom, but it is not clear to me, how one adjust the different L-values in Dalton. The C-Atom, with the following configuration has three different states: (1s^2 2s^2) 2p^2: ^3P, ^1D, ^1S. So in D2h-sym, there are f...

Dear Mr. Taylor and Mr. Jensen, thank you very much foryour reply. I have no experience with that kind of calculation and the problems that arises are certanily due to this fact. I did'nt want to calculate a cation, but wanted to do a calculation which is similar to CAS(5,6). For clearness I want to...

Dear Users and developers, I tried to do a GASCI-Lucita calc. on B5, but it fails. ----------- Output from 'grep -n ERROR' : 928: SIRSET-ERROR, NCONF .le. 0 : NCONF = 0 932: SIRSET - FATAL ERRORS DETECTED, SEE ABOVE ------------- Because I have not yet experience with this kind of calculation, it ma...

Dear Reader and Administrator, I beg you to ignore or even delete my last sentence, with " Molecules...". The sense for humor is relative. It could be misleading and here -actually nowhere- is not the place to make such statements. Simply delete my last sentence. Thank you! Best Regards Alfred

Dear Mr. Taylor, it is due of my unexperience with other methods, that I only know that a saddle point - transition state - must have an imaginary frequency. I don't know no other methods of proving that feature, but of course they may exist. The IMAGE-Method can have a similar feature by doing " .V...

Hello everybody,


...of course " I want understand..... " is a typo, because stating "states" means: electronic states.

kindly regards

Alfred

Dear Mr. Taylor, I carefully read your statement and it is very interesting. Everyone tries to find a pattern and TS may have or don't have any symmetry properties, it's up to oneself to find a pattern. You also mentioned that there a exmaples and counter-examples for the "TS <----> Symmetry/Nosym."...

Hello Dalton-Developers and Users, I had a deeper look at the manual and there it is described, how one can do a RESTART from a former calculation: $DALTON15/dalton -t your-scratch-directory -put SIRIUS.RST file.dal file.mol & AND In the file.dal there mus be: ... **WAVE FUNCTION .RESTART .HF .MP2 ....

Dear meakra, I send you a HF and MP2 optimization -optvib- I did on a molecule. The input is very simple. Delete all lines for the CAS(5,5) calculation. Because I have no experience with cc and the other inputs you did, I can give you no support. Maybe what I send you, will be of some help. Kindly r...

Dear Mr. Taylor, you said, that transition states seems to dislike symmetry and of course I believe you, but it would be interesting to rationlize this. For exmaple, the ground-state of H2O has C2v sym. One transition- state of it, e.g. H-O-H, would have Dinf.h sym. which has higher sym. than the gr...

Dear Prof.Taylor, thank you very much for you quick reply. A) I just wanted to try this option and, by the way, the restart option does'nt work, even for a simple scf-calculation. I remember, that many years ago, one had to supply the new calculation with the old SIRIUS.RST-file. As a try, I did thi...

Hello everybody, I tried to improve the results on WALk-IMAGE transition -state calculation, but it faliled. The Manual says, that one simply add ... *WALK .RESTART .IMAGE ... I did two things: the former calculation ----> WALK-IMAGE_TiB5_bipyr.out a) Copying the former geometry to a new mol file- T...

Dear Yan, as far I know it is not possible to use TDDFT with DALTON or LSDALTON, but I am not really sure. According to the dalton-manual, one can however use .... *RESPONSE .TDA Invoke the Tamm-Dancoff approximation to RPA/TDHF or TDDFT. Equivalent to the use of .CIS on a Hartree-Fock calculation. ...

Hello DALTON users and developers, I almost (happily and with some help) finished the optimizations on 2^B2 and wanted to compare this results with the 4^A2 state, but the program complains, that "ERROR: Dipole gradients and molecular not implemented for high-spin restricted open-shell HF ". This ti...

Dear Mr. Taylor and Mr. Jensen I thank you very much for your informative reply. I changed to the def2-TZVP -Basisset and the geometry according to the v12-mode. For years I used the OPTIMIZE -Module, because it contains first - and second order methods. Using only WALK means that one is sure about ...

..correction,

.....in the YZ-PLANE !

Dear Mr. Taylor, you are again right. The molecule is in the xy-plane and Ti und one Boron are located at the z-axis, whereas the other three B-Atoms are in the xy-plane. The last B should be of course 3.79 and is a typo. Tha'ts the reason why the program detects Cs instead of C2v. I supposed that t...

Dear Mr. Taylor,


sorry for the "typos":

".. I have NO yet any idea how to use it "
"..especially.."
"..want to stay.."
" reliable"

Kind regards

Alfred

Dear Mr.Taylor, thank you for your valuable reply. I have no experience with that kind of calculation and so it was only a try. However I came across the fact, that this special system represents an transition state,so I actually don't need to do a walk-calculation, because the transition state is a...

Hello everybody, I tried to do follow a mode in a WALK transition state calculation, but got this message: ".. Solution not obtained to linear equations" --> Appendix First of all, I am not quite sure, if the input is corect, and if, why does this message appeares ? What I actually wanted to do, is ...

Dear Magus, thank you very much for you quick reply. I just want to mention that I have to use this syntax in order to start DALTON: $DALTON/dalton ScB3_optvib_c2v_cas44 ScB3_631gdp_optim $DALTON, means where it is writen in the ".bashrc"-file: export DALTON=/home/kernel20/chemie/DALTON/DALTON18_clc...

Hello everybody, I came across a problem, when I wanted to do a CAS(4,4) calculation. ----------------------------------------------------------------------------------------------- Node 0: --- SEVERE ERROR, PROGRAM WILL BE ABORTED --- MEMCHK ERROR, not a valid memget id in work(kalloc-1) Program re...

Dear Mr Taylor and other DALTON-Users, thank you for your valuable suggestions, but I was already aware of that fact, that a JT-Effect could appear. My problem in this case is to distinguish between an JT-effect and the reduction of the D3h-group to C2v by the the program. However, you wrote on the ...