computational chemistry cluster, molecular modeling, cluster molecular modeling, atomic structure calculation, parallel quantum calculation, turnkey computational chemistry linux cluster, parallel computing, molecular modeling, molecular modelling, ab initio, coupled cluster, SCF, DFT, NMR, UMP2, IR, Raman, VCD ab initio, theoretical chemistry, geometry optimization, chemical shift, geometry, density fuctional, wave function, Hartree Fock, MP2, vibrational frequencies, PQS, Par
Domain | pqs-chem.com |
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Homepage URL | http://www.pqs-chem.com |
Keywords | computational chemistry cluster molecular modeling cluster molecular atomic structure calculation parallel quantum turnkey linux computing modelling ab initio coupled scf dft nmr ump2 ir raman vcd ab theoretical geometry optimization chemical shift density fuctional wave function hartree fock mp2 vibrational frequencies pqs |
Sprache | englisch |