Search found 35 matches

by kaushikhatua
08 Apr 2016, 17:12
Forum: Running Dalton
Topic: Numerical Diffrentiation
Replies: 4
Views: 7551

Re: Numerical Diffrentiation

Thanks both of you for kind reply. Actually I was trying to compare the finite field results with analytical one. It's okay, by the way response code is excellent particularly when one get at CCSD level. It would be irrelevant to ask in a reply, how could I define an open shell singlet? Usually obta...
by kaushikhatua
08 Apr 2016, 05:38
Forum: Running Dalton
Topic: Numerical Diffrentiation
Replies: 4
Views: 7551

Numerical Diffrentiation

Dear all I invoked following input for second hyperpolarizability calculation by numerical differentiation **DALTON INPUT .RUN RESPONSE **INTEGRALS .DIPLEN **WAVE FUNCTIONS .HF *HAMILTONIAN .FIELD 0.0003 XDIPLEN .FIELD 0.0003 YDIPLEN .FIELD 0.0003 ZDIPLEN **RESPONSE *CUBIC .DIPLEN **END OF DALTON IN...
by kaushikhatua
24 Mar 2016, 18:12
Forum: Running LSDalton
Topic: Basis function not found for aug-pcseg-2
Replies: 7
Views: 18175

Re: Basis function not found for aug-pcseg-2

Extremely sorry that it was unfortunately posted in LSDALTON. actually I am not also aware of it, I just click it and go forward. I will be more cautious in future. By the way what Peter said was actually I read it in his previous posts. I will definitely try it. Thank you anyway.
by kaushikhatua
24 Mar 2016, 14:15
Forum: Running LSDalton
Topic: Basis function not found for aug-pcseg-2
Replies: 7
Views: 18175

Re: Basis function not found for aug-pcseg-2

Sorry for a late reply. It's probably a bug. When B is changed with C it does not find the basis library. None of the Jensen's basis set (new segmented version) working because there is no atomic charge definition such as a 1 for hydrogen or a 5 for Boron etc. So whether I have to add it manually an...
by kaushikhatua
21 Mar 2016, 18:15
Forum: Running LSDalton
Topic: Basis function not found for aug-pcseg-2
Replies: 7
Views: 18175

Re: Basis function not found for aug-pcseg-2

Plz find the output file as attachment
by kaushikhatua
21 Mar 2016, 09:40
Forum: Running LSDalton
Topic: Basis function not found for aug-pcseg-2
Replies: 7
Views: 18175

Basis function not found for aug-pcseg-2

Deal all I face a simple problem. During some calculation I need Jensen's aug-pseg-2 which is available in Dalton2016/build/basis, but program can't find it for Boron atom. Dalton exit with "atomic number 5 is unsupported" but I check there is clearly Boron and all the exponets are there. Even when ...
by kaushikhatua
10 Mar 2016, 06:33
Forum: Running Dalton
Topic: Excited state dipole moment and transition moment
Replies: 2
Views: 5517

Re: Excited state dipole moment and transition moment

Thanks for suggestion, it's working perfectly
by kaushikhatua
09 Mar 2016, 10:07
Forum: Running Dalton
Topic: Excited state dipole moment and transition moment
Replies: 2
Views: 5517

Excited state dipole moment and transition moment

Dear all After searching in the forum about excited state dipole moment and EX-EX transition moment, I found it could be nicely obtained from QUADRATIC double residue calculation at MCSCF, HF, DFT level. However for CC2, CCSD what keyword need to be used for same information i.e excited dipole momen...
by kaushikhatua
29 Feb 2016, 15:33
Forum: Running Dalton
Topic: Exit code 2 (bad value during floating point read)
Replies: 19
Views: 13682

Re: Exit code 2 (bad value during floating point read)

Well, it's a real problem here. Let my try this thing
1. Improving the basis set
2. better correlation, CC2 ,CCSD
3. Behavior if other tensor beta
3. little distorted geometry
by kaushikhatua
29 Feb 2016, 02:40
Forum: Running Dalton
Topic: Exit code 2 (bad value during floating point read)
Replies: 19
Views: 13682

Re: Exit code 2 (bad value during floating point read)

Sorry for the NBO and G09. By the way I have attached the files. Could you please point the odd, it troubles me lot.
by kaushikhatua
27 Feb 2016, 16:00
Forum: Running Dalton
Topic: Exit code 2 (bad value during floating point read)
Replies: 19
Views: 13682

Re: Exit code 2 (bad value during floating point read)

Hi Sorry for the late reply. Apart from rebuilding the program, I did population analysis as Peter suggest. Be has 0.44 a.u charge in NBO of g09 at HF density with C-Be bond of occupancy 1.7867. On the other hand GAPT charge in Dalton found -0.151 a.u at HF level and 0.088 a.u at BHHLYP. By the way ...
by kaushikhatua
26 Feb 2016, 08:27
Forum: Running Dalton
Topic: Exit code 2 (bad value during floating point read)
Replies: 19
Views: 13682

Re: Exit code 2 (bad value during floating point read)

Please see the the error log. I will shortly try lyzhao's suggestion. I repeat Dalton is a superb program, no doubt. By the way, same calculation when carried out at CAS(8,8) converge smoothly, but obviously with a huge magnitude. However I always prefer CCSD which I will do later.
by kaushikhatua
26 Feb 2016, 04:48
Forum: Running Dalton
Topic: Exit code 2 (bad value during floating point read)
Replies: 19
Views: 13682

Re: Exit code 2 (bad value during floating point read)

Obviously Dalton is a splendid suite. May be I am missing something. Output file is attached.
by kaushikhatua
25 Feb 2016, 18:24
Forum: Running Dalton
Topic: Exit code 2 (bad value during floating point read)
Replies: 19
Views: 13682

Re: Exit code 2 (bad value during floating point read)

Please find the attached file. Terminal has been closed due to power cut.
by kaushikhatua
25 Feb 2016, 08:03
Forum: Running Dalton
Topic: Exit code 2 (bad value during floating point read)
Replies: 19
Views: 13682

Exit code 2 (bad value during floating point read)

Hi Dalton users During DFT cubic response calculation I found a problem which exits with exit code 2 usually lies in the 610 line of rspcr6.F module. I think I have to change the value F20.3 to somehow larger value and recompiling. By the way I must say that the system is multiconfigurational and DF...
by kaushikhatua
04 Feb 2016, 10:04
Forum: Running Dalton
Topic: Lamda diagnostic
Replies: 3
Views: 4372

Re: Lamda diagnostic

Extremely sorry for that. Please find the attachment.
by kaushikhatua
04 Feb 2016, 07:56
Forum: Running Dalton
Topic: Lamda diagnostic
Replies: 3
Views: 4372

Lamda diagnostic

Dear all In some tddft single residue calculation I got the excited state's as well the lamda diagnostic. In the original paper 'i' resemble occupied orbital and 'a' or represent virtual orbital. However I don't get the right orbital pairs of electronic transition. I have attached the image taken fr...
by kaushikhatua
30 Dec 2015, 09:37
Forum: Running Dalton
Topic: Which dft are available for cubic response
Replies: 6
Views: 6837

Re: Which dft are available for cubic response

Sorry for late reply and also the for stupid behavior of myself. By the way I got the answer from previous post that second hyperpolarizability calculation is limited by the functionals as shown there. I am using Dalton 2013.4 . Actually I am trying to see which DFT produce close results to CCSD. Mo...
by kaushikhatua
25 Dec 2015, 04:29
Forum: Running Dalton
Topic: Which dft are available for cubic response
Replies: 6
Views: 6837

Which dft are available for cubic response

Which DFT,s are available for cubic response calculation. I have done some on BLYP, BHHLYP, B2PLYP, CAM, B3LYP etc. When I go for B97-D or PBEPBE , PBE0 it fails.
by kaushikhatua
24 Dec 2015, 03:37
Forum: Running Dalton
Topic: NEVPT2 Cubic Response
Replies: 0
Views: 6927

NEVPT2 Cubic Response

Dear all Wish you happy Christmas and new year ( in advance). Actually I like to address dynamical electron correlation effect of cubic response property. I have done some HF, DFT, CCSD and MCSCF response calculation. Since the ground state wavefunction is multiconfigurational in nature MCSCF Cubic ...
by kaushikhatua
25 Nov 2015, 17:46
Forum: Running Dalton
Topic: Empirical DFT
Replies: 0
Views: 6224

Empirical DFT

I want to run dispersion corrected dft response calculation by .DFTD3 keyword. Although I defined the required parameters for Dalton 2013.4 but getting error saying parameters undefined. Any sample input file would be very helpful for me.
by kaushikhatua
12 Dec 2014, 09:32
Forum: Running Dalton
Topic: CCSD excited state orbital composition
Replies: 4
Views: 5930

Re: CCSD excited state orbital composition

Thanks prof
Actually I never thought that virtual orbital numbering starts from LUMO. I got the answer I looking for.
by kaushikhatua
08 Dec 2014, 12:57
Forum: Running Dalton
Topic: CCSD excited state orbital composition
Replies: 4
Views: 5930

Re: CCSD excited state orbital composition

Plz find the attached output file. The molecule is planar having 20 electron. Ground state is assumed to be singlet and excited state calculation has been carried out on this basis. From the output I find largest oscillator strength 0.117 which corresponds to 5th excited state of first symmetry. Now...
by kaushikhatua
06 Dec 2014, 18:00
Forum: Running Dalton
Topic: CCSD excited state orbital composition
Replies: 4
Views: 5930

CCSD excited state orbital composition

Dear all I have calculate a ccsd excited state calculation. From oscillator strength I confirmed the dominant excited state. But I cant get the orbital composition. Actually orbital index a b I j is little bit confusing to me. Say dominant amplitude 0.546 corresponds to orbital index 7 (a) to 9(I). ...
by kaushikhatua
02 Sep 2014, 13:36
Forum: Running Dalton
Topic: Calculate extra excited state in TDDFT
Replies: 3
Views: 5004

Re: Calculate extra excited state in TDDFT

Dear zeljka
According to the manual when number of roots are large increase the .MXMRM. Please read the manual RESPONSE/ SINGLE RESIDUE section.