combine functional in DALTON2013

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Please upload an output file showing the problem, if applicable.
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chliup

combine functional in DALTON2013

Post by chliup » 02 Dec 2013, 05:08

Hi everyone,
I encounter problems while calculate TPA response with B3PW91 functional, the .dal and part of .out files are attached below.
Could anyone help me fix it?
Thank you,
Peng LIU
HKUST

**DALTON INPUT
.RUN RESPONSE
.DIRECT
**INTEGRALS
.DIPLEN
**WAVE FUNCTION
.DFT
Combine HF=0.2 Slater=0.8 Becke=0.72 PW91c=0.81 PW92c=0.19
*ORBITAL INPUT
.MOSTAR
H1DIAG
*SCF INPUT
.MAX DIIS
2000
**RESPONSE
*QUADRATIC
.SINGLE
.TWO-PHOTON
.ROOTS
3 3 3 3
*END OF








Print level : IPRSMO = 2
Threshold for convergence in RSPPP : THCPP = 1.000D-03
Maximum number of iterations in RSPPP : MAXITP = 60
Threshold for convergence in RSPLR : THCLR = 1.000D-03
Maximum number of iterations in RSPLR : MAXITL = 60
Maximum iterations in optimal orbital algorithm: MAXITO = 5
ERROR: functional not fully implemented
or tested for QR
to disable this stop recompile
with -DDISABLE_XC_RESPONSE_SANITY_CHECK
note that GGAKEY functionals are always
stopped although they could be correct

--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Thu Nov 28 22:55:10 2013
Host name : CHE0639

Reason: functional not fully implemented/tested for QR

>>>> Total CPU time used in DALTON: 4 hours 51 minutes 34 seconds
>>>> Total wall time used in DALTON: 4 hours 52 minutes 31 seconds


QTRACE dump of internal trace stack

========================
level module
========================
3 RSPDRV
2 DALTON
1 DALTON main
========================

kennethruud
Posts: 252
Joined: 27 Aug 2013, 16:42
First name(s): Kenneth
Last name(s): Ruud
Affiliation: UiT The Arctic University of Norway
Country: Norway

Re: combine functional in DALTON2013

Post by kennethruud » 02 Dec 2013, 05:44

Dear Peng Liu,

As the output states, this particular functional has not yet been implemented consistently for the calculation of two-photon absorption cross sections, and because of this, the program stops. Please select another functional.


Best regards,

Kenneth

Kenneth Ruud
Prorector of Research, UiT - The Arctic University of Norway
President, Norwegian Chemical Society
Telephone: +47 77623101
http://www.ctcc.no/people/senior-scient ... index.html

bast
Posts: 1210
Joined: 26 Aug 2013, 13:22
First name(s): Radovan
Last name(s): Bast
Affiliation: none
Country: Germany

Re: combine functional in DALTON2013

Post by bast » 02 Dec 2013, 09:56

see also this message:

Code: Select all

 note that GGAKEY functionals are always
 stopped although they could be correct
this happens because we are very conservative there.
if you are sure that the individual functionals work,
then also the Combine/GGAKEY should work.
in other words you will see this error for any Combine/GGAKEY
functional.
this program stop just warns to carefully double-check
the functional combination.

chliup

Re: combine functional in DALTON2013

Post by chliup » 02 Dec 2013, 10:05

Thanks.
So then I should recompile Dalton2013 with "-DDISABLE_XC_RESPONSE_SANITY_CHECK"?
For some organometallic compounds, B3LYP or CAMB3LYP gave very low excitation energy, while B3PW91 gave comparable one as GAUSSIAN does.

bast
Posts: 1210
Joined: 26 Aug 2013, 13:22
First name(s): Radovan
Last name(s): Bast
Affiliation: none
Country: Germany

Re: combine functional in DALTON2013

Post by bast » 02 Dec 2013, 11:57

chliup wrote:Thanks.
So then I should recompile Dalton2013 with "-DDISABLE_XC_RESPONSE_SANITY_CHECK"?
For some organometallic compounds, B3LYP or CAMB3LYP gave very low excitation energy, while B3PW91 gave comparable one as GAUSSIAN does.
you can disable this check with:
./setup [--other flags] -D CPP="-DDISABLE_XC_RESPONSE_SANITY_CHECK"
but then there won't be any sanity check
and you have to verify that the numbers that you get are correct.

the other thing is that if you use the same functional and same basis sets,
then you should get the same result independent of the code.
the definition of the B3LYP functional in Gaussian is not the same as the definition of B3LYP in DALTON.
but you can use the Gaussian definition in DALTON and you can also change the B3LYP definition
in Gaussian to the one based on SVWN5 and not SVWN3/SVWN80.

with the following Gaussian settings:

Code: Select all

bv5lyp
iop(3/76=1000002000)
iop(3/77=0720008000)
iop(3/78=0810010000)
you should be able to reproduce the B3LYP results in DALTON (but mind a different default grid).
if not, then the two codes do not use the same models/approximations/thresholds.

olav
Posts: 143
Joined: 28 Aug 2013, 06:20
First name(s): Olav
Last name(s): Vahtras

Re: combine functional in DALTON2013

Post by olav » 02 Dec 2013, 12:38

Please note that the pw91c and pw92c functionals have not passed some of our tests at the quadratic response level, so I recommend that you do not use any results obtained with "DISABLE_XC_RESPONSE_SANITY_CHECK" for publishing.

Regards,
Olav Vahtras

chliup

Re: combine functional in DALTON2013

Post by chliup » 02 Dec 2013, 13:27

Thank you for your recommendation. I will try other functionals.

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