Search found 74 matches
- 14 May 2017, 05:23
- Forum: Installing Dalton
- Topic: A strange problem about --blas and --lapack in setup script
- Replies: 0
- Views: 12105
A strange problem about --blas and --lapack in setup script
Dear all, I use the following setup to install dalton 2016.2 by using the GNU gcc version 4.8.2 ./setup build4DFTLAPACK --mpi --blas=/home/lyzgnu/soft/lapack/lapack-3.5.0/librefblas.a --lapack=/home/lyzgnu/soft/lapack/lapack-3.5.0/liblapack.a Everything is fine during the compilation. But at the "li...
- 26 Nov 2016, 10:58
- Forum: Running Dalton
- Topic: Two-photon absorption units
- Replies: 6
- Views: 12950
Re: Two-photon absorption units
For σ(ω)=8*π^2*α^2*ω^2/Γ*(a0^4*t0)*δ(ω), the unit of σ(ω) is cm4s/photon when the atomic units are used for δ(ω), ω, and Γ and the cgs units for a0 and t0. So, Sigma=8*POWER(3.1415926,2)*0.007297*0.007297*POWER(6.64/27.2/2,2)*130*1.896788/(0.1/27.2)=4.201 as you want. Note that half of E is used bec...
- 05 Nov 2016, 00:02
- Forum: Running Dalton
- Topic: Two-photon absorption units
- Replies: 6
- Views: 12950
Re: Two-photon absorption units
>>>sigma = 8*pi^3*alpha^2*hbar/e^4 * E^2*D (a.u.)
only means D is in a.u. unit not sigma.
Lan
only means D is in a.u. unit not sigma.
Lan
- 14 Jul 2016, 08:36
- Forum: Running Dalton
- Topic: CCQR2R continued
- Replies: 2
- Views: 6108
Re: CCQR2R continued
Try to use --int64 to compile you dalton.
see http://daltonprogram.org/forum/viewtopic.php?f=9&t=295
Lan
see http://daltonprogram.org/forum/viewtopic.php?f=9&t=295
Lan
- 02 May 2016, 09:20
- Forum: Installing Dalton
- Topic: make and make test
- Replies: 23
- Views: 29617
Re: make and make test
Dear lma,
which version are your python?
maybe you should update the python.
Lan
which version are your python?
maybe you should update the python.
Lan
- 24 Mar 2016, 11:28
- Forum: Running Dalton
- Topic: problem in polarizability calculations
- Replies: 8
- Views: 12083
Re: problem in polarizability calculations
Dear Xiong,
Why do you use .POLARI and .ALPHA in CC?
Do you want to test CC module?
According to the manual, .POLARI belongs to the directives for evaluation of HF, SOPPA, and MCSCF molecular properties.
Lan
Why do you use .POLARI and .ALPHA in CC?
Do you want to test CC module?
According to the manual, .POLARI belongs to the directives for evaluation of HF, SOPPA, and MCSCF molecular properties.
Lan
- 24 Mar 2016, 03:59
- Forum: Running Dalton
- Topic: problem in polarizability calculations
- Replies: 8
- Views: 12083
Re: problem in polarizability calculations
Dear xiong,
To calculate response properties such as polarizability using CC* method, please refer to CC section in manual.
Lan
To calculate response properties such as polarizability using CC* method, please refer to CC section in manual.
Lan
- 09 Mar 2016, 10:30
- Forum: Running Dalton
- Topic: Excited state dipole moment and transition moment
- Replies: 2
- Views: 6045
Re: Excited state dipole moment and transition moment
you can find a detailed info in CC section of manual, an example is: **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN **WAVE FUNCTIONS .CC *CC INPUT .CCSD .NSYM 4 *CCEXCI .NCCEXCI !number of excited states 5 5 5 5 *CCLRSD .DIPOLE ! print dipole and oscillator strength. *CCFOP .DIPMOM ! print t...
- 26 Feb 2016, 08:49
- Forum: Running Dalton
- Topic: Exit code 2 (bad value during floating point read)
- Replies: 19
- Views: 15740
Re: Exit code 2 (bad value during floating point read)
a huge magnitude possibly means you have met a resonance.
Lan
Lan
- 26 Feb 2016, 08:05
- Forum: Running Dalton
- Topic: Exit code 2 (bad value during floating point read)
- Replies: 19
- Views: 15740
Re: Exit code 2 (bad value during floating point read)
Dear kau, If I understand your question correctly, please do the following, then recompile the dalton. in file \DALTON\rsp\rspcr6.F change WRITE (LUPRI,'(A, F20.12 )') 'Contribution from C4FOCK:' to WRITE (LUPRI,'(A, F30.12 )') 'Contribution from C4FOCK:' change WRITE(LUPRI,'(/A, F20.8 )') ' << A; B...
- 28 Nov 2015, 08:42
- Forum: Running Dalton
- Topic: Two photon absorption
- Replies: 10
- Views: 15250
Re: Two photon absorption
Have you seen the following output before Sigma? The two-photon absorption strength for an average molecular orientation is computed according to formulas given by P.R. Monson and W.M. McClain in J. Chem. Phys. 53:29, 1970 and W.M. McClain in J. Chem. Phys. 55:2789, 1971. The absorption depends on t...
- 28 Oct 2015, 10:59
- Forum: General discussions
- Topic: Check running status or run queue
- Replies: 6
- Views: 10340
Re: Check running status or run queue
Hi Ankit, I guess you are looking for a PBS script, here is an example, #!/bin/bash #PBS -N dalton1 #PBS -j oe #PBS -V #PBS -l nodes=1:ppn=16 ## Join the standard error and the standard output into 1 file output cd $PBS_O_WORKDIR JOB=job.dal MEM="-mb 8000" SCR="-t ./" NPROC="-N 16" PROG=/home/lyzhao...
- 15 Sep 2015, 00:40
- Forum: General discussions
- Topic: How to generate TPA spectra?
- Replies: 3
- Views: 7908
Re: How to generate TPA spectra?
As I know, dalton cannot do this.
The expressions for gaussian or lorenzian fitting are simple. You can refer to the source code for fitting OPA, for example, Multiwfn source code.
Lan
The expressions for gaussian or lorenzian fitting are simple. You can refer to the source code for fitting OPA, for example, Multiwfn source code.
Lan
- 14 Sep 2015, 11:07
- Forum: General discussions
- Topic: How to generate TPA spectra?
- Replies: 3
- Views: 7908
Re: How to generate TPA spectra?
Before doing this, please try to know what the TPA spectrum is.
Then you will find that the Dalton has provided all things you want at the end of the output file.
Notes: there are many threads about TPA calculation in this forum.
Bests
Lan
Then you will find that the Dalton has provided all things you want at the end of the output file.
Notes: there are many threads about TPA calculation in this forum.
Bests
Lan
- 05 Jul 2015, 03:32
- Forum: Running Dalton
- Topic: Can Dalton calculation go on without restart?
- Replies: 8
- Views: 10855
Re: Can Dalton calculation go on without restart?
I don't mean PBS scrpit but dalton script (i.e., dalton) dalton -mb 3000 -N $NPROCS -t /tmp/$PBS_JOBID 1.dal 1.mol rm -rf /tmp/$PBS_JOBID <<<< "/tmp/$PBS_JOBID has been deleted?" if yes, you cannot restart your job. if no, you possiblly restart your job by "dalton -mb 3000 -N $NPROCS -t ./ 1.dal 1.m...
- 04 Jul 2015, 08:26
- Forum: Running Dalton
- Topic: Can Dalton calculation go on without restart?
- Replies: 8
- Views: 10855
Re: Can Dalton calculation go on without restart?
Before trying the restart, please backup your scracth directory. You can add .RESTART to restart the wavefunction calculation by **WAVE FUNCTIONS .RESTART .DFT B3LYP ... The TPA calculation will be restarted automatically from the converged RSP vector. Notes: If you use the Dalton 2013.2 and later (...
- 04 Jul 2015, 04:47
- Forum: Running Dalton
- Topic: Can Dalton calculation go on without restart?
- Replies: 8
- Views: 10855
Re: Can Dalton calculation go on without restart?
It depends on your job. So you should upload your input file, otherwise, nobody can help you. As I know, you can restart SCF part and some response calculations by using ".RESTART" option. The converged response vector can be read automatically. More info, please check "RESTART" in manual. Best rega...
- 27 Jun 2015, 06:02
- Forum: Running Dalton
- Topic: Running Dalton
- Replies: 1
- Views: 3890
Re: Running Dalton
set PATH to your dalton scrpit or run dalton using an absolute path.
then you can run dalton anywhere.
e.g.:
set PATH
export PATH=$PATH:your path of dalton scrpit
or run dalton by:
/home/your path/dalton [options] inputfiles
Lan
then you can run dalton anywhere.
e.g.:
set PATH
export PATH=$PATH:your path of dalton scrpit
or run dalton by:
/home/your path/dalton [options] inputfiles
Lan
- 09 May 2015, 00:53
- Forum: Running Dalton
- Topic: Atomtype specification
- Replies: 3
- Views: 5102
Re: Atomtype specification
The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: Atomtypes=2 Angstrom Cartesian Nosymmetry 2: Charge=8.0 Atoms=1 ------------------------------------------------------------------------ So, you should insert two title cards betw...
- 04 May 2015, 11:22
- Forum: Installing Dalton
- Topic: Problems with testing of dalton installation
- Replies: 6
- Views: 11390
Re: Problems with testing of dalton installation
It seems that your python is too old.File "/home/evgeniy/SYSAdmin/DALTON-Source/DALTON/test/dft_ac_grac/../runtest_dalton.py", line 13
with open(log_file, 'w') as f:
^
SyntaxError: invalid syntax
try to update your python
Lan
- 07 Apr 2015, 01:02
- Forum: Running Dalton
- Topic: SOS calculation of two-photon absorption cross-section
- Replies: 3
- Views: 6590
Re: SOS calculation of two-photon absorption cross-section
Dear Wang, Thanks for your interest in my paper. Unfortunately, this post was blocked by our anti-spam system (I don't know why) before. As mentioned by Prof. Kenneth, The two-states model is not accurate compared to the full SOS calculation. It is difficult or impossible to compare the "truncated" ...
- 17 Mar 2015, 11:29
- Forum: Installing Dalton
- Topic: Make error [lslib_tester.x] Error 1, [CMakeFiles/lslib_teste
- Replies: 7
- Views: 11372
Re: Make error [lslib_tester.x] Error 1, [CMakeFiles/lslib_t
I am not a expert and use the linux OS, I share with you my setup: ./setup build4DFTLAPACK --fc=mpif90 --cc=mpicc --cxx=mpicxx --mpi --mkl=parallel --blas=/public/home/lyzhao/soft/lapack-3.5.0/intel/librefblas.a --lapack=/public/home/lyzhao/soft/lapack-3.5.0/intel/liblapack.a --cmake=/public/home/ly...
- 16 Mar 2015, 13:53
- Forum: Installing Dalton
- Topic: Compilation of Dalton2015.0 fails (Ubuntu14.10 - 32bit)
- Replies: 7
- Views: 13479
Re: Compilation of Dalton2015.0 fails (Ubuntu14.10 - 32bit)
Dear TS,
Note that: Could not find compiler set in environment variable FC:
So, please install mpi (e.g., openmpi). If you have installed mpi, please properly export MPI paths.
Bests
Lan
Note that: Could not find compiler set in environment variable FC:
So, please install mpi (e.g., openmpi). If you have installed mpi, please properly export MPI paths.
Bests
Lan
- 24 Feb 2015, 14:10
- Forum: General discussions
- Topic: Dalton licences auto system need to be fixed?
- Replies: 0
- Views: 7259
Dalton licences auto system need to be fixed?
Dear developers,
I used the username and password for Dalton 2013 to apply for Dalton 2015.
However, the licence auto system still sent to me a copy of licence for Dalton 2013. see attachment.
Bests
Lan
I used the username and password for Dalton 2013 to apply for Dalton 2015.
However, the licence auto system still sent to me a copy of licence for Dalton 2013. see attachment.
Bests
Lan
- 24 Feb 2015, 13:40
- Forum: Running LSDalton
- Topic: Question about output of the full dipole moment matrix
- Replies: 6
- Views: 11152
Re: Question about output of the full dipole moment matrix
Dear tkjaer, Thanks for your reply. Would you prefer if I change this? I can deal with it if I know its meaning. I recommend to add a line comment: (X,X) X!=0, denotes <X|A|X> - <G|A|G> in the following comments for the full dipole moment matrix Column 0 indicate the Ground State. Element (0,0) is t...