Search found 31 matches

by cymantren
20 Sep 2020, 11:25
Forum: Running Dalton
Topic: LUCITA calculation
Replies: 3
Views: 217

Re: LUCITA calculation

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...
by cymantren
13 Sep 2020, 07:47
Forum: Running Dalton
Topic: LUCITA calculation
Replies: 3
Views: 217

LUCITA calculation

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...
by cymantren
27 Aug 2020, 18:07
Forum: Running Dalton
Topic: WALK-IMAGE_Restart
Replies: 11
Views: 1221

Re: WALK-IMAGE_Restart

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
by cymantren
27 Aug 2020, 15:21
Forum: Running Dalton
Topic: WALK-IMAGE_Restart
Replies: 11
Views: 1221

Re: WALK-IMAGE_Restart

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...
by cymantren
18 Aug 2020, 06:51
Forum: Running Dalton
Topic: WALK-IMAGE_Restart
Replies: 11
Views: 1221

Re: WALK-IMAGE_Restart

Hello everybody,


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

kindly regards

Alfred
by cymantren
16 Aug 2020, 15:44
Forum: Running Dalton
Topic: WALK-IMAGE_Restart
Replies: 11
Views: 1221

Re: WALK-IMAGE_Restart

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."...
by cymantren
14 Aug 2020, 14:04
Forum: Running Dalton
Topic: WALK-IMAGE_Restart
Replies: 11
Views: 1221

Re: WALK-IMAGE_Restart

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 ....
by cymantren
12 Aug 2020, 08:50
Forum: Running Dalton
Topic: vib analysis + mp2 + optimize: beginners questions.
Replies: 2
Views: 1002

Re: vib analysis + mp2 + optimize: beginners questions.

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...
by cymantren
11 Aug 2020, 09:25
Forum: Running Dalton
Topic: WALK-IMAGE_Restart
Replies: 11
Views: 1221

Re: WALK-IMAGE_Restart

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...
by cymantren
10 Aug 2020, 08:52
Forum: Running Dalton
Topic: WALK-IMAGE_Restart
Replies: 11
Views: 1221

Re: WALK-IMAGE_Restart

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...
by cymantren
08 Aug 2020, 14:52
Forum: Running Dalton
Topic: WALK-IMAGE_Restart
Replies: 11
Views: 1221

WALK-IMAGE_Restart

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...
by cymantren
23 Jul 2020, 15:00
Forum: Running Dalton
Topic: Can Dalton use TDDFT to search the geometry of an excited state?
Replies: 5
Views: 707

Re: Can Dalton use TDDFT to search the geometry of an excited state?

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. ...
by cymantren
23 Jul 2020, 14:36
Forum: Running Dalton
Topic: Dipole gradients not possible for high spin
Replies: 1
Views: 342

Dipole gradients not possible for high spin

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...
by cymantren
21 Jul 2020, 07:56
Forum: Running Dalton
Topic: Singular Matrix
Replies: 10
Views: 1430

Re: Singular Matrix

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 ...
by cymantren
18 Jul 2020, 12:13
Forum: Running Dalton
Topic: Singular Matrix
Replies: 10
Views: 1430

Re: Singular Matrix

..correction,

.....in the YZ-PLANE !
by cymantren
18 Jul 2020, 12:11
Forum: Running Dalton
Topic: Singular Matrix
Replies: 10
Views: 1430

Re: Singular Matrix

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...
by cymantren
17 Jul 2020, 08:38
Forum: Running Dalton
Topic: Singular Matrix
Replies: 10
Views: 1430

Re: Singular Matrix

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
by cymantren
17 Jul 2020, 08:32
Forum: Running Dalton
Topic: Singular Matrix
Replies: 10
Views: 1430

Re: Singular Matrix

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...
by cymantren
16 Jul 2020, 08:36
Forum: Running Dalton
Topic: Singular Matrix
Replies: 10
Views: 1430

Singular Matrix

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 ...
by cymantren
08 Apr 2020, 10:53
Forum: Running Dalton
Topic: MEMCHK ERROR
Replies: 6
Views: 2582

Re: MEMCHK ERROR

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...
by cymantren
08 Apr 2020, 10:15
Forum: Running Dalton
Topic: MEMCHK ERROR
Replies: 6
Views: 2582

MEMCHK ERROR

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...
by cymantren
23 Aug 2019, 15:17
Forum: Running Dalton
Topic: ZMAT and Symmetry
Replies: 13
Views: 9237

Re: ZMAT and Symmetry

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 ...
by cymantren
08 Aug 2019, 12:07
Forum: Running Dalton
Topic: ZMAT and Symmetry
Replies: 13
Views: 9237

Re: ZMAT and Symmetry

Dear Mr. Hans Jorgen Aagaard Jensen and other USERS, you are definitely right. I simply have overlooked this fact, that the symmetry coordinates al already present and the unique's also. What I really wanted was, to calculate a molecule - B3 - at a certain symmetry and let not Dalton find out the sy...
by cymantren
03 Aug 2019, 08:10
Forum: Running Dalton
Topic: ZMAT and Symmetry
Replies: 13
Views: 9237

Re: ZMAT and Symmetry

Hello Mr. Jensen and those who have written to me, your answer is a bit pitty, however it (seems) that it is simply not possible in Dalton to use generators in connection with a zmatrix, not even with dummy atoms ?! I have already written, why I am "fond of" zmatrices, although cartesians are prefer...
by cymantren
31 Jul 2019, 12:51
Forum: Running Dalton
Topic: ZMAT and Symmetry
Replies: 13
Views: 9237

Re: ZMAT and Symmetry

Hello users, I have to correct, what I have said before, concerning the vibrations. The case H2O: 2A1 + B1. There are two A1, namly the symmetric bonding, angle and one antisymmetric bonding, which is of B1.sym. In the case B3: D3h: A'_1+E' which is reduced in DALTON to C2v-sym. greetings Alfred