Dalton forum

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...

Thank you very much Rob for such a quick response. I will try and get back here. Thanks again.

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 !

I mean to say how to do gaussian or lorenzian fitting of data?

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.

Again, Thank you very much. I got the point.

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

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...

Thank you very much Sir. I got it.

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?

Thank you sir very much for such a nice reply. Let me work out on the suggestion. I will report here back.

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...

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 ...

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.

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

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...

Dear DALTON Users,
I am running frequency calculation on optimized geometry. The program terminates normally, but I am not getting frequency values.

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.

Thank you. I am done with my results.

Its showing me errors while recompliling

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)

Should I change it from 9.6 to 14.6 in the file and then recompile the code?

Thank you Sir. It is very important for me to make a solution for it. I will try accordingly.

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?

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