2016 Archives by author

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Starting: Tue Jan 5 13:05:07 CET 2016
Ending: Sat Dec 31 01:12:16 CET 2016
Messages: 274

• [DFTB-Plus-User] bulk antiferromagnetic Fe2O3 calculation   Ulman Kanchan Ajit
• [DFTB-Plus-User] bulk antiferromagnetic Fe2O3 calculation   Ulman Kanchan Ajit
• [DFTB-Plus-User] Background charge   Morteza Chehel Amirani
• [DFTB-Plus-User] wavefunction files   Morteza Chehel Amirani
• [DFTB-Plus-User] Continuum solvent model   Morteza Chehel Amirani
• [DFTB-Plus-User] Dispersion correction parameters in DFTB3/3ob-3-1   Morteza Chehel Amirani
• [DFTB-Plus-User] Reference for the spin constants   Morteza Chehel Amirani
• [DFTB-Plus-User] DFTB+ maximum number of threads   Visikovskiy Anton
• [DFTB-Plus-User] dptools   Bálint Aradi
• [DFTB-Plus-User] How to calculate the force distribution per atom?   Bálint Aradi
• [DFTB-Plus-User] heteroatomic skf files   Bálint Aradi
• [DFTB-Plus-User] Operation failed! during Geometry optimisation   Bálint Aradi
• [DFTB-Plus-User] Band structure of gold-molecule-gold junction   Bálint Aradi
• [DFTB-Plus-User] D3 parameters for DFTB+   Bálint Aradi
• [DFTB-Plus-User] Compiling DFTB - blacsfx.f90   Bálint Aradi
• [DFTB-Plus-User] bulk antiferromagnetic Fe2O3 calculation   Bálint Aradi
• [DFTB-Plus-User] bulk antiferromagnetic Fe2O3 calculation   Bálint Aradi
• [DFTB-Plus-User] DFTB+ maximum number of threads   Bálint Aradi
• [DFTB-Plus-User] the order of atomic orbitals in dftb+   Bálint Aradi
• [DFTB-Plus-User] bulk antiferromagnetic Fe2O3 calculation   Bálint Aradi
• [DFTB-Plus-User] Waveplot for gold   Bálint Aradi
• [DFTB-Plus-User] Averaging over a number of k-points   Bálint Aradi
• [DFTB-Plus-User] Background charge   Bálint Aradi
• [DFTB-Plus-User] formation enthalpie silicon carbide   Bálint Aradi
• [DFTB-Plus-User] Ge slater koster files   Bálint Aradi
• [DFTB-Plus-User] Switch from brackets to quotations   Bálint Aradi
• [DFTB-Plus-User] wavefunction files   Bálint Aradi
• [DFTB-Plus-User] Slater-Kirkwood dispersion corrections   Bálint Aradi
• [DFTB-Plus-User] Question about confining potential   Bálint Aradi
• [DFTB-Plus-User] dptools.bandout module required   Bálint Aradi
• [DFTB-Plus-User] About point charges   Bálint Aradi
• [DFTB-Plus-User] possible error with kinetic pressure in MD calcualtions   Bálint Aradi
• [DFTB-Plus-User] Dispersion correction parameters in DFTB3/3ob-3-1   Bálint Aradi
• [DFTB-Plus-User] Reference for the spin constants   Bálint Aradi
• [DFTB-Plus-User] On parallel version of DFTB+   Bálint Aradi
• [DFTB-Plus-User] d orbital order {hh(4, 1) element for "subroutine dd" in lib_dftb/sk.F90}   Bálint Aradi
• [DFTB-Plus-User] On parallel version of DFTB+   Bálint Aradi
• [DFTB-Plus-User] d orbital order {hh(4, 1) element for "subroutine dd" in lib_dftb/sk.F90}   Bálint Aradi
• [DFTB-Plus-User] d orbital order {hh(4, 1) element for "subroutine dd" in lib_dftb/sk.F90}   Bálint Aradi
• [DFTB-Plus-User] Dear dftb+ users, may i ask is there any related references on the orbitalresolvedSCC option ?   Bálint Aradi
• [DFTB-Plus-User] Dear dftb+ developer, is a multipole expansion scheme available for the charge fluctuation term ?   Bálint Aradi
• [DFTB-Plus-User] recommended setup for fullerenols in water ?   Bálint Aradi
• [DFTB-Plus-User] Dear dftb+ developer, is a multipole expansion scheme available for the charge fluctuation term ?   Bálint Aradi
• [DFTB-Plus-User] CPP and //   Bálint Aradi
• [DFTB-Plus-User] Removal of rotational and translational degrees of freedom in DFTB/MD   Bálint Aradi
• [DFTB-Plus-User] dftbplus-1.3.0 stops at _dir_extlib_dftd3   Bálint Aradi
• [DFTB-Plus-User] dftbplus-1.3.0 stops at _dir_extlib_dftd3   Bálint Aradi
• [DFTB-Plus-User] Deat dftb+ users, a question about the angular resolved scheme.   Bálint Aradi
• [DFTB-Plus-User] Compilation of DFTB+ version 1.3   Bálint Aradi
• [DFTB-Plus-User] problem with DFT-D3   Bálint Aradi
• [DFTB-Plus-User] Bug in src/Makefile.common; Feature Request: Pass Arbitrary Input File   Bálint Aradi
• [DFTB-Plus-User] Hubbard Derivs   Bálint Aradi
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 28, Issue 15   Bálint Aradi
• [DFTB-Plus-User] Generating SK files based on published parameter values   Bálint Aradi
• [DFTB-Plus-User] Generating SK files based on published parameter values   Bálint Aradi
• [DFTB-Plus-User] Request for Radial distribution function from md output and severe (174): SIGSEGV, segmentation fault occurred   Faruq, Muhammad
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 17, Issue 2   Faruq, Muhammad
• [DFTB-Plus-User] Geometry optimisation   Faruq, Muhammad
• [DFTB-Plus-User] Operation failed! during Geometry optimisation   Faruq, Muhammad
• [DFTB-Plus-User] Reply: Operation failed! during Geometry optimisation (B?lint Aradi)   Faruq, Muhammad
• [DFTB-Plus-User] (no subject)   Fuhrer, Timothy
• [DFTB-Plus-User] Switch from brackets to quotations   Fuhrer, Timothy
• [DFTB-Plus-User] Switch from brackets to quotations   Fuhrer, Timothy
• [DFTB-Plus-User] heteroatomic skf files   Goldman, Nir
• [DFTB-Plus-User] SCC does not converge.   Goldman, Nir
• [DFTB-Plus-User] (no subject)   Goldman, Nir
• [DFTB-Plus-User] Slater-Kirkwood dispersion corrections   Goldman, Nir
• [DFTB-Plus-User] possible error with kinetic pressure in MD calcualtions   Goldman, Nir
• [DFTB-Plus-User] SCC does not converge.   Dawid Grabarek
• [DFTB-Plus-User] SCC does not converge.   Dawid Grabarek
• [DFTB-Plus-User] SCC does not converge.   Dawid Grabarek
• [DFTB-Plus-User] SCC does not converge.   Dawid Grabarek
• [DFTB-Plus-User] On parallel version of DFTB+   ZHAOHUI HUANG
• [DFTB-Plus-User] On parallel version of DFTB+   ZHAOHUI HUANG
• [DFTB-Plus-User] On parallel version of DFTB+   ZHAOHUI HUANG
• [DFTB-Plus-User] On parallel version of DFTB+   ZHAOHUI HUANG
• [DFTB-Plus-User] On parallel version of DFTB+   ZHAOHUI HUANG
• [DFTB-Plus-User] On parallel version of DFTB+   ZHAOHUI HUANG
• [DFTB-Plus-User] On parallel version of DFTB+   ZHAOHUI HUANG
• [DFTB-Plus-User] On parallel version of DFTB+   ZHAOHUI HUANG
• [DFTB-Plus-User] Request for Radial distribution function from md output and severe (174): SIGSEGV, segmentation fault occurred   Ben Hourahine
• [DFTB-Plus-User] Failure in diagonalisation routine with atoms not too close   Ben Hourahine
• [DFTB-Plus-User] What do the Pressure indicate?   Ben Hourahine
• [DFTB-Plus-User] SCC does not converge.   Ben Hourahine
• [DFTB-Plus-User] Use of "Identity" line in Detailed.xml by Waveplot   Ben Hourahine
• [DFTB-Plus-User] DFTB+ maximum number of threads   Ben Hourahine
• [DFTB-Plus-User] Calculating single atom (such as H, C, N, ...)   Ben Hourahine
• [DFTB-Plus-User] The InitialCharges do not work in the SCC-DFTB   Ben Hourahine
• [DFTB-Plus-User] No file name eigenvec.out   Ben Hourahine
• [DFTB-Plus-User] (no subject)   Ben Hourahine
• [DFTB-Plus-User] Switch from brackets to quotations   Ben Hourahine
• [DFTB-Plus-User] Switch from brackets to quotations   Ben Hourahine
• [DFTB-Plus-User] TD-DFTB   Ben Hourahine
• [DFTB-Plus-User] wavefunction files   Ben Hourahine
• [DFTB-Plus-User] Slater-Kirkwood dispersion corrections   Ben Hourahine
• [DFTB-Plus-User] MD in DFTB   Ben Hourahine
• [DFTB-Plus-User] Molecules being separated during MD   Ben Hourahine
• [DFTB-Plus-User] Continuum solvent model   Ben Hourahine
• [DFTB-Plus-User] about total energy   Ben Hourahine
• [DFTB-Plus-User] waveplot   Ben Hourahine
• [DFTB-Plus-User] waveplot   Ben Hourahine
• [DFTB-Plus-User] Molecules being separated during MD   Ben Hourahine
• [DFTB-Plus-User] Molecules being separated during MD   Ben Hourahine
• [DFTB-Plus-User] About point charges   Ben Hourahine
• [DFTB-Plus-User] On parallel version of DFTB+   Ben Hourahine
• [DFTB-Plus-User] On parallel version of DFTB+   Ben Hourahine
• [DFTB-Plus-User] overlap between two MD frames   Ben Hourahine
• [DFTB-Plus-User] overlap between two MD frames   Ben Hourahine
• [DFTB-Plus-User] How to generate cubes using AO coefficients and basis file   Ben Hourahine
• [DFTB-Plus-User] Dispersion parameters for Mg2+ ion   Ben Hourahine
• [DFTB-Plus-User] DFTB+ compilation error in mpifx_send.f90   Ben Hourahine
• [DFTB-Plus-User] Dispersion parameters for Mg2+ ion   Ben Hourahine
• [DFTB-Plus-User] DFTB+ compilation error in mpifx_send.f90   Ben Hourahine
• [DFTB-Plus-User] the code does not work when nxvv > nxov   Benjamin Hourahine
• [DFTB-Plus-User] QUAZINANO2015 parameters   Julien Idé
• [DFTB-Plus-User] Removal of rotational and translational degrees of freedom in DFTB/MD   Stephan Irle
• [DFTB-Plus-User] On parallel version of DFTB+   Jacek Jakowski
• [DFTB-Plus-User] On parallel version of DFTB+   Jacek Jakowski
• [DFTB-Plus-User] On parallel version of DFTB+   Jacek Jakowski
• [DFTB-Plus-User] On parallel version of DFTB+   Jacek Jakowski
• [DFTB-Plus-User] CPP and //   Jacek Jakowski
• [DFTB-Plus-User] question about WriteHS/WriteRealHS option   Zhengping Jiang
• [DFTB-Plus-User] Segmentation fault for Fe4_non-colinear with WriteHS option   Zhengping Jiang
• [DFTB-Plus-User] Failure in diagonalisation routine with atoms not too close   Mathias Jørgensen
• [DFTB-Plus-User] Failure in diagonalisation routine with atoms not too close   Mathias Jørgensen
• [DFTB-Plus-User] Bug in src/Makefile.common; Feature Request: Pass Arbitrary Input File   EISUKE KAWASHIMA
• [DFTB-Plus-User] Bug in src/Makefile.common; Feature Request: Pass Arbitrary Input File   EISUKE KAWASHIMA
• [DFTB-Plus-User] About point charges   Markus Kaukonen
• [DFTB-Plus-User] About point charges   Markus Kaukonen
• [DFTB-Plus-User] About point charges   Markus Kaukonen
• [DFTB-Plus-User] Implicit solvent models   Markus Kaukonen
• [DFTB-Plus-User] recommended setup for fullerenols in water ?   Markus Kaukonen
• [DFTB-Plus-User] CPP and //   Markus Kaukonen
• [DFTB-Plus-User] CPP and //   Markus Kaukonen
• [DFTB-Plus-User] CPP and //   Markus Kaukonen
• [DFTB-Plus-User] Use of "Identity" line in Detailed.xml by Waveplot   Kim, Joon (LT)
• [DFTB-Plus-User] eigenvector printing (just the binary)   Theodoros Leontiou
• [DFTB-Plus-User] Averaging over a number of k-points   Theodoros Leontiou
• [DFTB-Plus-User] single molecule transmission   PERSSON Martin
• [DFTB-Plus-User] single molecule transmission   PERSSON Martin
• [DFTB-Plus-User] single molecule transmission   PERSSON Martin
• [DFTB-Plus-User] formation enthalpie silicon carbide   Kim Jessica Novacek
• [DFTB-Plus-User] Ge slater koster files   Kim Jessica Novacek
• [DFTB-Plus-User] No file name eigenvec.out   Kim Jessica Novacek
• [DFTB-Plus-User] CPP and //   Nick Papior
• [DFTB-Plus-User] R: Compute electrostatic potential with NEGF   Alessandro Pecchia
• [DFTB-Plus-User] Compute electrostatic potential with NEGF   Andrea Pedrielli
• [DFTB-Plus-User] Compute electrostatic potential with NEGF   Andrea Pedrielli
• [DFTB-Plus-User] Compute electrostatic potential with NEGF   Andrea Pedrielli
• [DFTB-Plus-User] Request for Radial distribution function from md output and severe (174): SIGSEGV, segmentation fault occurred   Gabriele Penazzi
• [DFTB-Plus-User] Calculation of I-V curve under light irradiation   Gabriele Penazzi
• [DFTB-Plus-User] Calculation of I-V curve under lightirradiation   Gabriele Penazzi
• [DFTB-Plus-User] Bandgap of GNR   Gabriele Penazzi
• [DFTB-Plus-User] Bandgap of GNR   Gabriele Penazzi
• [DFTB-Plus-User] Bandgap of GNR   Gabriele Penazzi
• [DFTB-Plus-User] Regarding Fermi energy   Gabriele Penazzi
• [DFTB-Plus-User] Regarding Fermi energy   Gabriele Penazzi
• [DFTB-Plus-User] Calculation is not finished   Gabriele Penazzi
• [DFTB-Plus-User] Calculation is not finished   Gabriele Penazzi
• [DFTB-Plus-User] Spin polarization   Gabriele Penazzi
• [DFTB-Plus-User] Regarding DOS and LDOS   Gabriele Penazzi
• [DFTB-Plus-User] Regarding DOS and LDOS   Gabriele Penazzi
• [DFTB-Plus-User] eigenvector printing (just the binary)   Gabriele Penazzi
• [DFTB-Plus-User] Can I use only one translation vector in a DFTB calculation?   Gabriele Penazzi
• [DFTB-Plus-User] single molecule transmission   Gabriele Penazzi
• [DFTB-Plus-User] QUAZINANO2015 parameters   Gabriele Penazzi
• [DFTB-Plus-User] No file name eigenvec.out   Gabriele Penazzi
• [DFTB-Plus-User] On parallel version of DFTB+   Gabriele Penazzi
• [DFTB-Plus-User] Compute electrostatic potential with NEGF   Gabriele Penazzi
• [DFTB-Plus-User] Compute electrostatic potential with NEGF   Gabriele Penazzi
• [DFTB-Plus-User] Band structure of gold-molecule-gold junction   Alessandro Pirrotta
• [DFTB-Plus-User] Band structure of gold-molecule-gold junction   Alessandro Pirrotta
• [DFTB-Plus-User] single molecule transmission   Alessandro Pirrotta
• [DFTB-Plus-User] Transition Dipole Between MOs   Xuyan Ru
• [DFTB-Plus-User] DFTB+ compilation error in mpifx_send.f90   Biswajit Santra
• [DFTB-Plus-User] DFTB+ compilation error in mpifx_send.f90   Biswajit Santra
• [DFTB-Plus-User] dftbplus-1.3.0 stops at _dir_extlib_dftd3   Biswajit Santra
• [DFTB-Plus-User] dftbplus-1.3.0 stops at _dir_extlib_dftd3   Biswajit Santra
• [DFTB-Plus-User] D3 parameters for DFTB+   Kayahan Saritas
• [DFTB-Plus-User] Compiling DFTB - blacsfx.f90   Kayahan Saritas
• [DFTB-Plus-User] Compilation of DFTB+ version 1.3   Ljiljana Stojanovic
• [DFTB-Plus-User] Compilation of DFTB+ version 1.3   Ljiljana Stojanovic
• [DFTB-Plus-User] Dispersion parameters for Mg2+ ion   Ruth Helena Tichauer
• [DFTB-Plus-User] Dispersion parameters for Mg2+ ion   Ruth Helena Tichauer
• [DFTB-Plus-User] Can I use only one translation vector in a DFTB calculation?   Ismael Ortiz Verano
• [DFTB-Plus-User] Can I use only one translation vector in a DFTB calculation?   Ismael Ortiz Verano
• [DFTB-Plus-User] Question about confining potential   Ismael Ortiz Verano
• [DFTB-Plus-User] Question about confining potential   Ismael Ortiz Verano
• [DFTB-Plus-User] dptools.bandout module required   Deepti Verma
• [DFTB-Plus-User] dptools   ZAW Myo Win
• [DFTB-Plus-User] Waveplot for gold   ZAW Myo Win
• [DFTB-Plus-User] TD-DFTB   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] DampXHExponent and CouplingStrength   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] MD in DFTB   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] Molecules being separated during MD   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] MD in DFTB   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] Molecules being separated during MD   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] Molecules being separated during MD   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] Fwd: Molecules being separated during MD   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] Molecules being separated during MD   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] Molecules being separated during MD   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] Molecules being separated during MD   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] d orbital order {hh(4, 1) element for "subroutine dd" in lib_dftb/sk.F90}   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] d orbital order {hh(4, 1) element for "subroutine dd" in lib_dftb/sk.F90}   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] d orbital order {hh(4, 1) element for "subroutine dd" in lib_dftb/sk.F90}   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] d orbital order {hh(4, 1) element for "subroutine dd" in lib_dftb/sk.F90}   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] d orbital order {hh(4, 1) element for "subroutine dd" in lib_dftb/sk.F90}   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] overlap between two MD frames   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] overlap between two MD frames   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] How to generate cubes using AO coefficients and basis file   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] overlap between two MD frames   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] How to generate cubes using AO coefficients and basis file   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] Implicit solvent models   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] Implicit solvent models   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] Third order full   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 28, Issue 6   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] Generating SK files based on published parameter values   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] Generating SK files based on published parameter values   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] Fwd: Generating SK files based on published parameter values   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] Generating SK files based on published parameter values   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] Dear dftb+ users, may i ask is there any related references on the orbitalresolvedSCC option ?   Peter Yen
• [DFTB-Plus-User] Dear dftb+ users, may i ask is there any related references on the orbitalresolvedSCC option ?   Peter Yen
• [DFTB-Plus-User] Dear dftb+ developer, is a multipole expansion scheme available for the charge fluctuation term ?   Peter Yen
• [DFTB-Plus-User] Dear dftb+ developer, is a multipole expansion scheme available for the charge fluctuation term ?   Peter Yen
• [DFTB-Plus-User] Dear dftb+ developer, is a multipole expansion scheme available for the charge fluctuation term ?   Peter Yen
• [DFTB-Plus-User] Deat dftb+ users, a question about the angular resolved scheme.   Peter Yen
• [DFTB-Plus-User] Deat dftb+ users, a question about the angular resolved scheme.   Peter Yen
• [DFTB-Plus-User] Calculation of I-V curve under light irradiation   u3129004 at edu.gifu-u.ac.jp
• [DFTB-Plus-User] Calculation of I-V curve under lightirradiation   u3129004 at edu.gifu-u.ac.jp
• [DFTB-Plus-User] Calculation of I-V curve under lightirradiation   u3129004 at edu.gifu-u.ac.jp
• [DFTB-Plus-User] Bandgap of GNR   u3129004 at edu.gifu-u.ac.jp
• [DFTB-Plus-User] Bandgap of GNR   u3129004 at edu.gifu-u.ac.jp
• [DFTB-Plus-User] Bandgap of GNR   u3129004 at edu.gifu-u.ac.jp
• [DFTB-Plus-User] Bandgap of GNR   u3129004 at edu.gifu-u.ac.jp
• [DFTB-Plus-User] Regarding Fermi energy   u3129004 at edu.gifu-u.ac.jp
• [DFTB-Plus-User] Regarding Fermi energy   u3129004 at edu.gifu-u.ac.jp
• [DFTB-Plus-User] Regarding Fermi energy   u3129004 at edu.gifu-u.ac.jp
• [DFTB-Plus-User] Calculation is not finished   u3129004 at edu.gifu-u.ac.jp
• [DFTB-Plus-User] Calculation is not finished   u3129004 at edu.gifu-u.ac.jp
• [DFTB-Plus-User] Calculation is not finished   u3129004 at edu.gifu-u.ac.jp
• [DFTB-Plus-User] Spin polarization   u3129004 at edu.gifu-u.ac.jp
• [DFTB-Plus-User] Spin polarization   u3129004 at edu.gifu-u.ac.jp
• [DFTB-Plus-User] Regarding DOS and LDOS   u3129004 at edu.gifu-u.ac.jp
• [DFTB-Plus-User] Regarding DOS and LDOS   u3129004 at edu.gifu-u.ac.jp
• [DFTB-Plus-User] Regarding calculation of DOS   u3129004 at edu.gifu-u.ac.jp
• [DFTB-Plus-User] the order of atomic orbitals in dftb+   gxaaas
• [DFTB-Plus-User] What do the Pressure indicate?   jsxz
• [DFTB-Plus-User] How to calculate the force distribution per atom?   jsxz
• [DFTB-Plus-User] The InitialCharges do not work in the SCC-DFTB   jsxz
• [DFTB-Plus-User] The InitialCharges do not work in the SCC-DFTB   jsxz
• [DFTB-Plus-User] single molecule transmission   Raha khalili
• [DFTB-Plus-User] single molecule transmission   Raha khalili
• [DFTB-Plus-User] single molecule transmission   Raha khalili
• [DFTB-Plus-User] single molecule transmission   Raha khalili
• [DFTB-Plus-User] single molecule transmission   Raha khalili
• [DFTB-Plus-User] single molecule transmission   Raha khalili
• [DFTB-Plus-User] single molecule transmission   Raha khalili
• [DFTB-Plus-User] single molecule transmission   Raha khalili
• [DFTB-Plus-User] waveplot   Raha khalili
• [DFTB-Plus-User] waveplot   Raha khalili
• [DFTB-Plus-User] waveplot   Raha khalili
• [DFTB-Plus-User] Third order full   samala nagaprasad reddy
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 28, Issue 6   samala nagaprasad reddy
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 28, Issue 8   samala nagaprasad reddy
• [DFTB-Plus-User] Hubbard Derivs   samala nagaprasad reddy
• [DFTB-Plus-User] problem with DFT-D3   samala nagaprasad reddy
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 28, Issue 13   samala nagaprasad reddy
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 28, Issue 15   samala nagaprasad reddy
• [DFTB-Plus-User] Transition Dipole Between MOs   tccliweiqi
• [DFTB-Plus-User] about total energy   王翠红
• [DFTB-Plus-User] about total energy   王翠红
• [DFTB-Plus-User] the code does not work when nxvv > nxov   陈顺伟
• [DFTB-Plus-User] the code does not work when nxvv > nxov   陈顺伟
• [DFTB-Plus-User] Calculating single atom (such as H, C, N, ...)   김연준

Last message date: Sat Dec 31 01:12:16 CET 2016
Archived on: Fri Jul 19 10:37:04 CEST 2024

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