Search found 12 matches

by saisudhakar
27 May 2016, 07:03
Forum: Running Dalton
Topic: Getting started
Replies: 3
Views: 7005

Getting started

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...
by saisudhakar
02 Dec 2015, 10:37
Forum: General discussions
Topic: visualization software
Replies: 11
Views: 20850

Re: visualization software

Molden will work only on Linux ? or on Windows also?
by saisudhakar
01 Dec 2015, 04:21
Forum: Running Dalton
Topic: Two photon absorption
Replies: 10
Views: 13946

Re: Two photon absorption

Thank you Sonco its clear now. But is it possible to draw the TPA spectra?
by saisudhakar
30 Nov 2015, 10:39
Forum: Running Dalton
Topic: Two photon absorption
Replies: 10
Views: 13946

Re: Two photon absorption

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?
by saisudhakar
30 Nov 2015, 10:06
Forum: Running Dalton
Topic: Two photon absorption
Replies: 10
Views: 13946

Re: Two photon absorption

| 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...
by saisudhakar
28 Nov 2015, 07:53
Forum: Running Dalton
Topic: Two photon absorption
Replies: 10
Views: 13946

Re: Two photon absorption

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

Regards
Saisudhakar
by saisudhakar
23 Nov 2015, 05:23
Forum: Running Dalton
Topic: Error in /usr/local/dalton/dalton.x, exit code 127
Replies: 3
Views: 4446

Error in /usr/local/dalton/dalton.x, exit code 127

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...
by saisudhakar
21 Nov 2015, 06:30
Forum: Running Dalton
Topic: Commands for execution
Replies: 1
Views: 3597

Commands for execution

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
by saisudhakar
17 Nov 2015, 12:17
Forum: General discussions
Topic: Garphical user interface (GUI)
Replies: 1
Views: 7254

Garphical user interface (GUI)

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
by saisudhakar
17 Nov 2015, 07:37
Forum: Installing Dalton
Topic: DALTON-2015.1 Compilation Error
Replies: 6
Views: 10748

Re: DALTON-2015.1 Compilation Error

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
by saisudhakar
17 Nov 2015, 05:50
Forum: Installing Dalton
Topic: problem in make
Replies: 5
Views: 9160

Re: problem in make

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
by saisudhakar
13 Nov 2015, 08:12
Forum: Installing Dalton
Topic: cmake 2.8 required
Replies: 6
Views: 13132

Re: cmake 2.8 required

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 ?