DFTB+

J. Heyrovsky Institute Prague

Mayelana nalolu hlelo lokusebenza

Incazelo & Sebenzisa:
I-DFTB+ (ababhali: B. Hourahine, B. Aradi, V. Blum, F. Bonafé, A. Buccheri, C. Camacho, C. Cevallos, M. Y. Deshaye, T. Dumitrică, A. Dominguez, S. Ehlert, M. Elstner, T. van der Heide, J. Hermann, J. Hermann, J. Hermann, J. Hermann, J. Kowalczyk, T. Kubař, I. S. Lee, V. Lutsker, R. J. Maurer, S. K. Min, I. Mitchell, C. Negre, T. A. Niehaus, A. M. N. Niklasson, A. J. Page, A. Pecchia, G. Penazzi, M. J., S., M. P. . Stöhr, F. Stuckenberg, A. Tkatchenko, V. W.-z. Yu, T. Frauenheim) iyiphakheji yomshini evamile, enezinjongo eziningi esetshenziselwa ukwenza izibalo zesakhiwo se-electronic yamangqamuzana. Ngokuhlangene ne-OPSIN, i-OpenBABEL kanye nomhumushi we-X11-Basic uhlelo lokusebenza luvumela ukusebenza kwephrothokholi yokubala oyifunayo kusukela egameni lesiNgisi le-IUPAC, noma uchungechunge lwe-SMILES, noma ukwakheka kokufakwayo kwe-XYZ, kuze kufike ekukhishweni kwesithombe ngokwezifiso (isb. ukubonwa kwe-spectra). Ngenxa yokuthi izindlela ze-DFTB zidinga amapharamitha (amafayela e-Slater-Koster), ukuze kuhlinzekwe zonke izici zezinhlelo ukuze zitholakale ungaxhunyiwe ku-inthanethi, bekudingeka ukupakisha amafayela e-Slater-Koster kusifaki sohlelo lokusebenza ngokuqondile. Sicela uqaphele ukuthi amafayela e-Slater-Koster asakazwa mahhala ekhasini eliyisiqalo
https://dftb.org/parameters/download
ngaphansi kombandela wokuthi yonke imisebenzi ewumphumela wokusetshenziswa kwayo izoqukatha izingcaphuno zangempela ezifakwe ekusatshalalisweni kwamasethi ngamanye.

KUBALULEKILE !!!
Nakuba lolu hlelo lokusebenza lwakhiwe amakhodi omthombo ovulekile nezisetshenziswa, amalayisense ezingxenye ezithile (isb. amafayela e-Slater-Koster) adinga ukuthi abasebenzisi basho izithenjwa zangempela lapho beshicilela imiphumela. Sicela uhlole yonke imininingwane yelayisensi ngaphansi kwezinkinobho 'Ilayisensi' kanye 'Mayelana nohlelo lokusebenza'.
Bonke abasebenzisi bohlelo lokusebenza lwe-DFTB+ bathobela ngokulanda, ukulifaka nokulisebenzisa nayo yonke imibandela yelayisense yezingxenye zesofthiwe ngayinye futhi bathathe isibopho sokuyigcina.

Ikhodi yomthombo wohlelo lokusebenza: https://github.com/alanliska/DFTB

Othintana naye:
Ukuhlanganiswa kwekhodi yomthombo ye-Android kanye nokuthuthukiswa kohlelo lokusebenza lwe-Android kwenziwe ngu-Alan Liška ([e-mail]) kanye no-Veronika Růžičková ([e-mail]), J. Heyrovský Institute of Physical Chemistry of the CAS, v.v.i., 3 Czech/Czech182.5 Republic
Iwebhusayithi http://www.jh-inst.cas.cz/~liska/MobileChemistry.htm

Uhlu lwesofthiwe yenkampani yangaphandle esetshenzisiwe:
ACPDFVIEW, ANDROID SHELL, BLAS, DFTB+, DFTD4, GRAPHVIEW, LAPACK, MCTC-LIB, MSTORE, MULTICHARGE, OPENBABEL, OPENBLAS, OPSIN, PYTHON, S-DFTD3, TBLITE, TEST-DRIVE, TOML-FSIC, X1.

Ulwazi olwengeziwe ngamalayisense nezinkomba - sicela ubheke ulwazi lwamalayisense ngaphakathi kohlelo lokusebenza.

Yini entsha

Added Privacy Policy button