Search found 5 matches

by arunpal
09 Jun 2017, 22:28
Forum: Running Dalton
Topic: Reason: Not enough memory to construct T2TP in CC3_OMEG
Replies: 0
Views: 11313

Reason: Not enough memory to construct T2TP in CC3_OMEG

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...
by arunpal
09 Jun 2017, 20:27
Forum: Running Dalton
Topic: problem to calculate TPA cross section
Replies: 5
Views: 5948

Re: problem to calculate TPA cross section

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.
by arunpal
23 May 2017, 22:44
Forum: Running Dalton
Topic: problem to calculate TPA cross section
Replies: 5
Views: 5948

problem to calculate TPA cross section

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...
by arunpal
18 May 2017, 21:37
Forum: Running Dalton
Topic: Static and dynamic hyperpolarizabilities by CCSD(T)
Replies: 5
Views: 8064

Re: Static and dynamic hyperpolarizabilities by CCSD(T)

With DALTON2016 it goes fine. Thank you very much.
by arunpal
05 Apr 2017, 19:31
Forum: Running Dalton
Topic: Static and dynamic hyperpolarizabilities by CCSD(T)
Replies: 5
Views: 8064

Static and dynamic hyperpolarizabilities by CCSD(T)

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...