Dalton forum

Hi, I just started working with dalton program. I was trying to construct input file. while constructing input file(molecule.inp) we need to mention cartesian coordinates of atoms in a molecule, how do we get cartesian or z-matrix? (once I generated it from GaussView and included in molecule.inp fil...

Molden will work only on Linux ? or on Windows also?

Thank you Sonco its clear now. But is it possible to draw the TPA spectra?

Thank you Sonco. I have TPA summary in my output file. One thing I do not understand is the calculation of TPA cross section. How to calculate cross section from output file?

| Two-photon transition tensor S | +--------------------------------+ --------------------------------------------------------------- Sym No Energy Sxx Syy Szz Sxy Sxz Syz --------------------------------------------------------------- 1 1 4.25 0.0 0.0 -0.0 0.0 0.5 0.4 1 2 8.40 7.4 3.4 0.3 -5.8 -0.0...

Hi, What are the units of Two-Photon Absorption cross section (sigma) which has given in the output file?

Regards
Saisudhakar

Hi, I am trying to do TPA calculation but it did not generate .out file and terminated with exit code127. The following error observed in the process /usr/local/dalton/dalton.x: error while loading shared libraries: libquadmath.so.0: cannot open shared object file: No such file or directory Error in...

Hi,

I am new to this DALTON program. After a great struggle somehow installed it on our centsOS5 system. After that, I m not clear, how to generate input files and how to execute it. Please help me in this.

Thank you
Saisudhakar

Hi,

Please tell me how can I view/build the molecules to give input for Calculations in DALTON Program. Using the same GUI, we can interpret the results also?


Thank you
Saisudhakar

Hi, I also got the same error while installing the DALTON 2015.0 version. I heard that the version of gcc44/openmpi/centos does not matter, DALTON should run with the any such versions.

Regards
Saisudhakar

I have the same problem as like John. So used make VERBOSE=1 command as mentioned by Radovan. Observed error as reported by John. It is not clear to me. What to do next? Help would be grateful for me.


Thanking you
Saisudhakar

I am also trying to install DALTON on our centOS 5 linux system. It is asking CMake2.8. Now I have CMake 2.6.4. How to get the CMake2.8 or higher version ?