Search found 18 matches

by lkyang
06 Dec 2015, 15:45
Forum: Running Dalton
Topic: work space exceeded
Replies: 2
Views: 4244

Re: work space exceeded

Dear Hans,
I have tried it. It is done now.
Thanks very much.
Yang Longkun
by lkyang
22 Nov 2015, 17:39
Forum: Running Dalton
Topic: work space exceeded
Replies: 2
Views: 4244

work space exceeded

Hi, The attachment is my .out file. It reminds that the Work space exceeded in subroutine HR2DRV and the program will be aborted. I have added the following command in the .dal file. I don't know why it still has this error. **DALTON INPUT .RUN RESPONSE .DIRECT Any help is appreciated. Thanks. Best....
by lkyang
06 Sep 2015, 19:02
Forum: Running Dalton
Topic: problems with automatic SCF occupation in 2PA calculation
Replies: 26
Views: 247932

Re: problems with automatic SCF occupation in 2PA calculatio

I am sorry to make you confused. znsim XX is the simplified structures for zn15. Both the simplified and original strutures are faced with the same problem, a nagative HOMO-LUMO gap. Less time is needed to caculated the HOMO-LUMO gap for this simplified struture. Because I want to know the results q...
by lkyang
06 Sep 2015, 19:02
Forum: Running Dalton
Topic: problems with automatic SCF occupation in 2PA calculation
Replies: 26
Views: 247932

Re: problems with automatic SCF occupation in 2PA calculatio

I am sorry to make you confused. znsim XX is the simplified structures for zn15. Both the simplified and original strutures are faced with the same problem, a nagative HOMO-LUMO gap. Less time is needed to caculated the HOMO-LUMO gap for this simplified struture. Because I want to know the results q...
by lkyang
06 Sep 2015, 14:12
Forum: Running Dalton
Topic: problems with automatic SCF occupation in 2PA calculation
Replies: 26
Views: 247932

Re: problems with automatic SCF occupation in 2PA calculatio

Hello, I have to bother you again. last time, I changed the occupation by removing 1 occupied orbital from symmetry 2, and adding 1 occupied to symmetry 4. But the gap between HOMO and LUMO is still negative. As shown in the znsim30.out, ( E(LUMO) : -0.26551346 au (symmetry 1) - E(HOMO) :-0.08144809...
by lkyang
03 Sep 2015, 08:00
Forum: Running Dalton
Topic: problems with automatic SCF occupation in 2PA calculation
Replies: 26
Views: 247932

Re: problems with automatic SCF occupation in 2PA calculatio

Thanks Kenneth and Pete. we have made some progress. I have tried optimizin g the energy in a small basis (STO-3G) using HF wavefunction and get the orbital occupancy. Then I further calculated the 2PA using B3LYP. The program can be done and give some output. But the energy gap between HOMO and LUM...
by lkyang
13 Aug 2015, 03:29
Forum: Running Dalton
Topic: problems with automatic SCF occupation in 2PA calculation
Replies: 26
Views: 247932

Re: problems with automatic SCF occupation in 2PA calculatio

Thanks. We want to change the integration times of DIIS. As shown in the attachment file, in the .dal file, we have set the *SCF INPUT .MAX DIIS 120, but the program still exit and give the indication that "DIIS has changed occupation numbers 7 times now. Program aborts because this indicates proble...
by lkyang
12 Aug 2015, 04:21
Forum: Running Dalton
Topic: problems with automatic SCF occupation in 2PA calculation
Replies: 26
Views: 247932

Re: problems with automatic SCF occupation in 2PA calculatio

Dear Pete,
Thanks for your detailed guidance. We tried to change the limit in the program, but it always cannot make a difference. Maybe our method is not work. Could you please tell me how to configure and rebuilt it.
by lkyang
19 May 2015, 03:27
Forum: Running Dalton
Topic: problems with automatic SCF occupation in 2PA calculation
Replies: 26
Views: 247932

Re: problems with automatic SCF occupation in 2PA calculatio

the detailed attachments Zn1, Zn2 can be found in the first post.
by lkyang
19 May 2015, 03:24
Forum: Running Dalton
Topic: problems with automatic SCF occupation in 2PA calculation
Replies: 26
Views: 247932

Re: problems with automatic SCF occupation in 2PA calculatio

hello, Under your previous suggestion, I set a ecp basis set (stuttgart_rlc_ecp) for Zn element and 6-31G* for the other elements and calculated only first 8 states. As shown in the "Zn1" attachment, although it can tell a correct symmetry (C2h), it exit in 3 hours due to the error "problems with au...
by lkyang
19 May 2015, 03:16
Forum: Running Dalton
Topic: problems with automatic SCF occupation in 2PA calculation
Replies: 26
Views: 247932

Re: problems with automatic SCF occupation in 2PA calculatio

Hello, Under your previous suggestion, I set a ecp basis set (stuttgart_rlc_ecp) for Zn element and 6-31G* for the other elements and calculated only first 8 states. As shown in the "Zn1" attachment, although it can tell a correct symmetry (C2h), it exit in 3 hours due to the error "problems with au...
by lkyang
06 May 2015, 17:38
Forum: Running Dalton
Topic: problems with automatic SCF occupation in 2PA calculation
Replies: 26
Views: 247932

Re: problems with automatic SCF occupation in 2PA calculatio

hello, How to restrict the 2PA calculation under the subgroup of the original point group? For instance, a molecule belongs to C2h point group, and I want to calculate the 2PA under C2 point group. I also wander the improvement in Dalton 2015 by comparing with Dalton 2013. Does it more effective in ...
by lkyang
31 Mar 2015, 20:45
Forum: Running Dalton
Topic: problems with automatic SCF occupation in 2PA calculation
Replies: 26
Views: 247932

Re: problems with automatic SCF occupation in 2PA calculatio

If using the Dalton 2013, how to modify the .dal file?
Can I use .MOSTART NEWORB?
by lkyang
31 Mar 2015, 19:24
Forum: Running Dalton
Topic: problems with automatic SCF occupation in 2PA calculation
Replies: 26
Views: 247932

Re: problems with automatic SCF occupation in 2PA calculatio

Hello, Jensen. Thanks for your reply. The related files have been uploaded.
by lkyang
31 Mar 2015, 19:13
Forum: Running Dalton
Topic: problems with automatic SCF occupation in 2PA calculation
Replies: 26
Views: 247932

problems with automatic SCF occupation in 2PA calculation

Dear all, Under your previous suggestion, I set a ecp basis set (stuttgart_rlc_ecp) for Zn element and 6-31G* for the other elements and calculated only first 8 states. As shown in the "Zn1" attachment, although it can tell a correct symmetry (C2h), it exit in 3 hours due to the error "problems with...
by lkyang
04 Dec 2014, 13:21
Forum: Running Dalton
Topic: Calculated the Two and three photon absorption cross section
Replies: 2
Views: 4642

Re: Calculated the Two and three photon absorption cross sec

Thanks very much. The problem has been solved.
by lkyang
04 Dec 2014, 04:04
Forum: Running Dalton
Topic: Calculated the Two and three photon absorption cross section
Replies: 2
Views: 4642

Calculated the Two and three photon absorption cross section

hello, I an a new to the Dalton. Recently, I used the Dalton 2013 to calculated two and three-photon absorption cross section. Please see the attached files. In the two photon computation, does the sigma give the final exact two-photon absorption cross section in the unit of GM? Should I give it som...