DFT calculation of Polarizabilities

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Fiddel
Posts: 1
Joined: 14 Jul 2015, 13:26
First name(s): Michael
Last name(s): Rothmaier
Affiliation: KIT
Country: Germany

DFT calculation of Polarizabilities

Post by Fiddel » 14 Jul 2015, 13:41

Hello,

i am interested in calculating atomic polarizabilities analytically, which dalton does very well for .HF or .MCSCF.
when i try to use a .DFT wavefunction, however, it crashes with a segmentation error.
i use the .mol file:

BASIS
aug-cc-pVTZ
Natom
----------
Atomtypes=1 Generators=0 Angstrom
Charge=7.0 Atoms=1
N 0.00000000 0.00000000 0.00000000
FINISH

and as input:

**DALTON INPUT
.RUN PROPERTIES
**WAVE FUNCTION
.DFT
BLYP
**PROPERTIES
.POLARI
**END OF DALTON INPUT

for a nitrogen atom. as already mentioned the exact same input works when .DFT is exchanged to .HF.
but like this it crashes in the properties module

.------------------------------------------------.
| Starting in Static Property Section (ABACUS) - |
`------------------------------------------------'

Date and time (Linux) : Tue Jul 14 14:31:34 2015
Host name : master.hpc1
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.


does anybody have any idea what i am missing?
any help is appreciated

Michael.

sonco
Posts: 87
Joined: 06 Sep 2013, 13:49
First name(s): Sonia
Last name(s): Coriani
Affiliation: DTU Chemistry
Country: Denmark

Re: DFT calculation of Polarizabilities

Post by sonco » 14 Jul 2015, 14:30

Hi,
that will be an open shell.
I have the feeling (but someone else can correct me if I am wrong) this case is not supported at the DFT level
Sonia

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: DFT calculation of Polarizabilities

Post by kennethruud » 14 Jul 2015, 14:37

As Sonia points out, open shells is not straightforward in Dalton and in different modules. It is also functional-dependent to what extent all necessary correction terms have been implemented, and we are limited to restricted open-shell calculations (on the Dalton side).

I am quite certain RODFT would not work through **PROPERTIES and .POLARI. You might try to do it instead through the **RESPONSE module as a linear response function:

**RESPONSE
*LINEAR
.DIPLEN
*END OF INPUT

for a static polarizability calculation, but I am not guarantee it would work, and would probably have tested with finite difference to be on the safe side......

Whether RODFT is a good description of atom is of course different matter........


Kenneth

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