Dalton forum

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...

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...

>>>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

Try to use --int64 to compile you dalton.
see http://daltonprogram.org/forum/viewtopic.php?f=9&t=295
Lan

Dear lma,
which version are your python?
maybe you should update the python.

Lan

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

Dear xiong,
To calculate response properties such as polarizability using CC* method, please refer to CC section in manual.

Lan

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...

a huge magnitude possibly means you have met a resonance.

Lan

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...

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...

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...

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

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

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...

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 (...

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...

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

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...

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

It seems that your python is too old.
try to update your python

Lan

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" ...

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...

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

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

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...