Search found 12 matches
- 27 May 2016, 07:03
- Forum: Running Dalton
- Topic: Getting started
- Replies: 3
- Views: 7608
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...
- 02 Dec 2015, 10:37
- Forum: General discussions
- Topic: visualization software
- Replies: 11
- Views: 22457
Re: visualization software
Molden will work only on Linux ? or on Windows also?
- 01 Dec 2015, 04:21
- Forum: Running Dalton
- Topic: Two photon absorption
- Replies: 10
- Views: 15215
Re: Two photon absorption
Thank you Sonco its clear now. But is it possible to draw the TPA spectra?
- 30 Nov 2015, 10:39
- Forum: Running Dalton
- Topic: Two photon absorption
- Replies: 10
- Views: 15215
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?
- 30 Nov 2015, 10:06
- Forum: Running Dalton
- Topic: Two photon absorption
- Replies: 10
- Views: 15215
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...
- 28 Nov 2015, 07:53
- Forum: Running Dalton
- Topic: Two photon absorption
- Replies: 10
- Views: 15215
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
Regards
Saisudhakar
- 23 Nov 2015, 05:23
- Forum: Running Dalton
- Topic: Error in /usr/local/dalton/dalton.x, exit code 127
- Replies: 3
- Views: 5040
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...
- 21 Nov 2015, 06:30
- Forum: Running Dalton
- Topic: Commands for execution
- Replies: 1
- Views: 3978
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
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
- 17 Nov 2015, 12:17
- Forum: General discussions
- Topic: Garphical user interface (GUI)
- Replies: 1
- Views: 7864
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
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
- 17 Nov 2015, 07:37
- Forum: Installing Dalton
- Topic: DALTON-2015.1 Compilation Error
- Replies: 6
- Views: 11826
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
Regards
Saisudhakar
- 17 Nov 2015, 05:50
- Forum: Installing Dalton
- Topic: problem in make
- Replies: 5
- Views: 9945
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
Thanking you
Saisudhakar
- 13 Nov 2015, 08:12
- Forum: Installing Dalton
- Topic: cmake 2.8 required
- Replies: 6
- Views: 14081
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 ?