Stopping ITC6 iterations

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vlado
Posts: 7
Joined: 08 Jun 2015, 07:52
First name(s): Vladimir
Last name(s): Sladek
Affiliation: Inst. of Chemistry, SAV
Country: Slovakia

Stopping ITC6 iterations

Post by vlado » 11 Apr 2016, 10:21

Hi everybody,
I am trying to calculate multipole moments for a simple molecule (HCN) via the *C6 keyword. I am getting some results, but a warning message is always included (second line from bottom):
<<< SOLVING SETS OF LINEAR EQUATIONS FOR LINEAR RESPONSE PROPERTIES >>>

Operator symmetry = 1; triplet = F


*** THE REQUESTED 1 SOLUTION VECTORS CONVERGED

Convergence of RSP solution vectors, threshold = 1.00D-03
---------------------------------------------------------------
(dimension of paired reduced space: 94)
RSP solution vector no. 1; norm of residual 3.45D-04

*** RSPCTL MICROITERATIONS CONVERGED
*** WARNING: Stopping ITC6 iterations, but polarizabilities not converged.
ITC6 = 7 MAXMOM = 6
and then follow 3 blocks of Cauchy moments each with 38 values. I was wondering whether somebody could provide a minimal working example of how to calculate multipole moments. I am giving my .dal file content:
**DALTON INPUT
.RUN RESPONSE
**INTEGRAL
.SPHMOM
5
**WAVE FUNCTIONS
.HF
*SCF INPUT
.THRESH
1D-9
**RESPONSE
*C6
.C6LMO
.MAX IT
120
.MAXITO
20
**END OF INPUT
anything wrong with this input? Thank you, and the example calculation would really help - sort of a confirmation that I am (or anyone else is) getting the correct values. (if requested I can give also the .mol file here, but I did not want to make it too long). is this at least the coorect approach to obtain multipole moments?
Cheers,
Vlado

kennethruud
Posts: 263
Joined: 27 Aug 2013, 16:42
First name(s): Kenneth
Last name(s): Ruud
Affiliation: UiT The Arctic University of Norway
Country: Norway

Re: Stopping ITC6 iterations

Post by kennethruud » 05 Jul 2016, 11:13

Hi!

I hope you by now have figured this out, but if not, please post your output file, otherwise I can only guess what the problem might be.


Best regards,

Kenneth

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