Search found 69 matches

by varuniitr
30 Mar 2016, 14:28
Forum: General discussions
Topic: How to visualize interlocking spheres?
Replies: 4
Views: 5022

Re: How to visualize interlocking spheres?

I tried it. Yes it is not showing my molecule along with the spheres. Suppose In order to reduce the number of tessarae, I put cavities only on some atoms (say on C-atoms after increment in radii of spheres and no cavity on H-atoms), then How can we check that whether the full molecule is being cove...
by varuniitr
30 Mar 2016, 14:12
Forum: General discussions
Topic: How to visualize interlocking spheres?
Replies: 4
Views: 5022

Re: How to visualize interlocking spheres?

Thank you very much Rob for such a quick response. I will try and get back here. Thanks again.
by varuniitr
30 Mar 2016, 14:04
Forum: General discussions
Topic: How to visualize interlocking spheres?
Replies: 4
Views: 5022

How to visualize interlocking spheres?

Dear All,

I have completed TPA calculations using IEF-PCM for solvent effects. I want to see the molecular shaped cavity to confirm that whether it is covering my molecule or not. Can I visualize it? If yes, then Please guide me how to do it.

Thanks in Advance !
by varuniitr
14 Sep 2015, 11:24
Forum: General discussions
Topic: How to generate TPA spectra?
Replies: 3
Views: 5557

Re: How to generate TPA spectra?

I mean to say how to do gaussian or lorenzian fitting of data?
by varuniitr
14 Sep 2015, 10:45
Forum: General discussions
Topic: How to generate TPA spectra?
Replies: 3
Views: 5557

How to generate TPA spectra?

Dear All,
I have done TPA calculations for first 30 states. Is it possible to generate TPA spectra from output file of DALTON? If not, then how can we do it by own code? any references? How to startup this whole setup? Thanks in advance.
by varuniitr
08 Sep 2015, 14:11
Forum: Running Dalton
Topic: How to run beta calculation for ionic species
Replies: 6
Views: 6990

Re: How to run beta calculation for ionic species

Again, Thank you very much. I got the point.
by varuniitr
08 Sep 2015, 13:56
Forum: Running Dalton
Topic: How to run beta calculation for ionic species
Replies: 6
Views: 6990

Re: How to run beta calculation for ionic species

Dear Arfinn,
Thanks for such a fast reply. If we have one negative charge, then also we need to specify the same?

is this file correct now?
BASIS
6-31+G*
LINE2
LINE3
Atomtypes=2 Angstrom Nosymmetry Charge=1
Charge=7.0 Atoms=1
N x y z
Charge=1.0 Atoms=4
H x y z
H x y z
H x y z
H x y z
by varuniitr
08 Sep 2015, 13:50
Forum: Running Dalton
Topic: How to run beta calculation for ionic species
Replies: 6
Views: 6990

How to run beta calculation for ionic species

Dear DALTON Users, I am posting very elementary question. Suppose we have cationic species e.g. ammonium ion, how can we incorporate that positive charge in input file? where do we need to specify it? i.e. in .dal file or mol file? The same is the question if we want to optimize the geometry of ammo...
by varuniitr
01 Apr 2015, 11:39
Forum: Running Dalton
Topic: Problem during Three-photon absorption
Replies: 12
Views: 9207

Re: Problem during Three-photon absorption

Thank you very much Sir. I got it.
by varuniitr
01 Apr 2015, 05:07
Forum: Running Dalton
Topic: Problem during Three-photon absorption
Replies: 12
Views: 9207

Re: Problem during Three-photon absorption

Thank you very much sir. Its working. Can you please tell me that what is the limit upto which we can relax convergence threshold? Actually in one of my molecules it is converging upto 3.64 D-03. Can I relax it upto 4.0D-03?
by varuniitr
30 Mar 2015, 17:45
Forum: Running Dalton
Topic: Problem during Three-photon absorption
Replies: 12
Views: 9207

Re: Problem during Three-photon absorption

Thank you sir very much for such a nice reply. Let me work out on the suggestion. I will report here back.
by varuniitr
15 Mar 2015, 16:59
Forum: Running Dalton
Topic: Problem during Three-photon absorption
Replies: 12
Views: 9207

Re: Problem during Three-photon absorption

Hello Sir, I am facing the error while doing 3PA calculations in MeCN solvent. Error is *** RSPCTL WARNING-MICROITERATIONS STOPPED BECAUSE MAXIMUM DIMENSION OF REDUCED SPACE EXCEEDED. The problems came like 1. Error message came due to less no iterations. (Then I resolved it with increasing the no o...
by varuniitr
02 Mar 2015, 12:14
Forum: Running Dalton
Topic: Problem during Three-photon absorption
Replies: 12
Views: 9207

Re: Problem during Three-photon absorption

I would be genuinely interested to know why you think the messages printed by the program in your two cases are unclear or confusing. The Dalton developers are keen to make things as friendly and clear to users as possible, but we are certainly willing to listen to feedback on this. Pete Respected ...
by varuniitr
26 Feb 2015, 07:01
Forum: Running Dalton
Topic: Problem during Three-photon absorption
Replies: 12
Views: 9207

Problem during Three-photon absorption

Dear DALTON Users,
I am running job for 3PA calculation. I have problem with no of spheres in one file and other problem which I am unable to recognize. Please see the incomplete outputs attached herewith. Thanks in Advance.
by varuniitr
03 Feb 2015, 12:56
Forum: Running Dalton
Topic: Problem during frequency Calculation
Replies: 5
Views: 4789

Re: Problem during frequency Calculation

Respected Peter Robert Taylor,
I am really sorry for inconvenience at my end. I was stuck badly in my research work that is why I could not respond. I am attaching the output file which is generated. Please have a look.

Regards,
Varun
by varuniitr
31 Dec 2014, 18:59
Forum: Running Dalton
Topic: Problem during frequency Calculation
Replies: 5
Views: 4789

Re: Problem during frequency Calculation

Sorry for late reply. I got the full solution for the output file which I attached here. But When I start running some big molecule, it creates problem. Actually it does not print the output of properties section while the calculation keeps on running. At the end of calculation it prints till the se...
by varuniitr
26 Dec 2014, 13:42
Forum: Running Dalton
Topic: Problem during frequency Calculation
Replies: 5
Views: 4789

Problem during frequency Calculation

Dear DALTON Users,
I am running frequency calculation on optimized geometry. The program terminates normally, but I am not getting frequency values.
by varuniitr
26 Sep 2014, 07:06
Forum: Running LSDalton
Topic: Problem During Optimization.
Replies: 2
Views: 5669

Re: Problem During Optimization.

Sir,
I have attached the file in which I am facing problem during Optimization.I have done the same molecule successfully with 6-31G(d). But during the mixed basis set the problem came. Please resolve my problem.
by varuniitr
25 Sep 2014, 11:56
Forum: Running Dalton
Topic: No value of beta (zzz)
Replies: 10
Views: 7056

Re: No value of beta (zzz)

Thank you. I am done with my results.
by varuniitr
25 Sep 2014, 07:25
Forum: Running Dalton
Topic: No value of beta (zzz)
Replies: 10
Views: 7056

Re: No value of beta (zzz)

Its showing me errors while recompliling
by varuniitr
25 Sep 2014, 06:48
Forum: Running Dalton
Topic: No value of beta (zzz)
Replies: 10
Views: 7056

Re: No value of beta (zzz)

I have these statements and I added also. Please check it. WRITE(LURSPRES,'(2(A,F9.6),A,6(A1),A,F16.8)') & '@ B-freq =',BQRFR(IBFR),' C-freq =',CQRFR(ICFR), & ' beta(',ALABP,';',BLABP,',',CLABP,')', & ' =',-HYPVAL(IAOP) write(lupri, *) 'beta', -hypval(iaop)
by varuniitr
25 Sep 2014, 06:21
Forum: Running Dalton
Topic: No value of beta (zzz)
Replies: 10
Views: 7056

Re: No value of beta (zzz)

Should I change it from 9.6 to 14.6 in the file and then recompile the code?
by varuniitr
25 Sep 2014, 06:09
Forum: Running Dalton
Topic: No value of beta (zzz)
Replies: 10
Views: 7056

Re: No value of beta (zzz)

Thank you Sir. It is very important for me to make a solution for it. I will try accordingly.
by varuniitr
25 Sep 2014, 05:53
Forum: Running Dalton
Topic: No value of beta (zzz)
Replies: 10
Views: 7056

No value of beta (zzz)

Dear Dalton users,
I am calculating dynamic first hyperpolarizability at 1064 nm. I am done with all the calculations successfully except for one molecule which is showing

@ B-freq = 0.042852 C-freq = 0.042852 beta(Z;Z,Z) =****************

Why these stars are coming into picture?
by varuniitr
02 Sep 2014, 14:23
Forum: Running Dalton
Topic: dipole moment difference between ground and excited state
Replies: 0
Views: 3970

dipole moment difference between ground and excited state

Dear DALTON users,
How can we find the dipole moment difference between ground state and excited state and two different excited states?