2016 Archives by author
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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