Dalton forum

Hello, I am using DALTON2016 code for calculation of polarizability and hyperpolarizabilities. I have faced memory problem when I am going to calculate the same with CCSD(T) method. My molecule have 24 atoms and using very small basis set 6-31G(d). But it works for a molecule with 16 atoms. I have a...

Dear Prof. Olsen,

Now it works fine with the following dal file:

**DALTON INPUT
.RUN RESPONSE
.DIRECT
*PCM
.SOLVNT
TETHYDFU
.NEQRSP
*PCMCAV
.AREATS
0.3
**WAVE FUNCTIONS
.DFT
CAMB3LYP
**RESPONSE
*QUADRATIC
.TWO-PHOTON
.DIPLEN
.ROOTS
3 3 0 0
**END OF DALTON INPUT

Thank you.

Hi, I am trying to calculate TPA cross section of organic systems in gas phase and also in THF solvent. But it stops with giving some error. It happens only for C2h point group systems but for C2 point group system it works. I have attached herewith the output and error files. tpa_gas.err forrtl: se...

With DALTON2016 it goes fine. Thank you very much.

Hello everyone, I am using Dalton2011 to calculate the static and dynamic hyperpolarizabilities of organic moiety by using CCSD(T) methodology. For that I am using aug-cc-pVDZ basis set. The .dal, .mol and .out are attached. I am always find incomplete output without getting any error message. I hav...