Density-Functional Theory with TeraChem
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1:20:01
Lecture 01-Jack Simons Electronic Structure Theory- Born-Oppenheimer approximationby ESTLecture20093,684 views- 2:34
Molecular Dynamics Simulation of Waterby MDsimulator7,286 views
- 0:34
Resonant excitation of zinc porphyrinby EMSLatPNNL294 views
- 3:11
User driven molecular modeling in drug designby nicolazonta10,111 views
- 0:16
Ab Initio Path Integral Molecular Dynamics (AIPIMD)by AnatoleDFT1,293 views
- 49:53
Lecture - 10 DFT (Contd.)by nptelhrd34,266 views
- 1:27
Rotaxaneby euplotes12,438 views
- 1:02:00
Lecture 02-Jack Simons Electronic Structure Theory- Hartree-Fockby ESTLecture20092,455 views
- 2:44
First PhD simulation (Gaussian repulsion)by muontwo442 views
- 0:21
Simulation of Carbon Nanotubesby MolecularSimulations3,215 views
- 4:41
Time-Dependent Density Functional Theoryby CUNYMedia1,322 views
- 27:46
Lecture 06-Jack Simons Electronic Structure Theory- Møller-Plesset perturbation theoryby ESTLecture2009559 views
- 0:17
Membrane protein on lipid bilayerby mchldln1,616 views
- 7:25
BAND Tutorial 3by AdmDensityFunctional462 views
- 2:24
Making Quantum Dotsby derinsherman624,124 views
- 14:27
Vedanta and Quantum Physics - Part 5 - Talk by Dr. N.S.Rajaramby vvln161 views
- 5:50
Advanced Molecular Modeling at CRS4. A case study of proton conductivity
within fuel cellsby CRS4video1,148 views
- 0:40
Human carboxyl esterase 1 (hCES1) complexed with morphineby pedrereg591 views
- 0:16
100_20eV.aviby knordlun1,288 views
- 0:43
Path-integral molecular dynamics simulation of H5O2 in gas phaseby icelcn917 views
@scannerfish
Optimization can be done, see petachem.com for details.
MP2 is not yet available.
GPUChem 1 year ago
I'm impressed by the sheer speed of the single point, but could you maybe do an optimization? Or demonstrate your code's abilities with MP2?
scannerfish 1 year ago