Blogs about: Gaussian
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Transition structure
In reaction kinetic calculation, the transition structure is necessary to calculate the kinetic rate constant. In Gaussian calculation, it is known by the existence of single negative value of frequen… more →
Super Beton Wisdom
Heisenberg Uncertainty and Schwinger Anomaly Continued: Draft Paper
Jay R. Yablon wrote 3 months ago: I have been writing a paper to rigorously develop the hypothesis I presented last week, in a post li … more →
Genrating Gaussian Mask
mohsenam wrote 4 months ago: Matlab file for the Gaussian Mask %%%%%%%%%%%%%%%%%%%%%%%%%%%%%% function mask =gaussMask(stdIn) var … more →
Cool blur effect!
nikopsk wrote 6 months ago: Well, first off, I’d like to give a hand to Martje_001 for showing me this in a nice GTK-recor … more →
Lord Kelvin's definition of "mathematician"
draq wrote 6 months ago: From The Life of Lord Kelvin by Silvanus Phillips Thompson (American Mathematical Society, 1976), pa … more →
Transition structure
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superbeton wrote 1 year ago: In reaction kinetic calculation, the transition structure is necessary to calculate the kinetic rate … more →
Gaussian error messages
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superbeton wrote 1 year ago: Here, I will put continuously the error messages of Gaussian program and its solution. I collect all … more →
ONIOM
superbeton wrote 1 year ago: I was curious to find the simple explanation about this word: ONIOM. You can believe me that (until … more →
Multi-Coordinate Driven Reaction Path Search
superbeton wrote 1 year ago: Again, I found something that probably useful for you for computational chemist. I think this stuff … more →
Spin contamination
superbeton wrote 1 year ago: Spin contamination is a major problem in computational chemistry science. It rises from the basic me … more →
Geometry optimization
superbeton wrote 1 year ago: How much output is generated during geometry optimization (and actually all other types of Gaussian … more →
Gaussian
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superbeton wrote 1 year ago: GAUSSIAN adalah perangkat lunak atau program kimia komputasi yang dibuat pertama kali oleh John Popl … more →
Right or wrong using computational chemistry?
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superbeton wrote 1 year ago: This question can be raised anytime when we use computational chemistry. Why? it is because computat … more →
Basic FAQ of Gaussian
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superbeton wrote 1 year ago: Thise are some of Gaussian 98 tips that could be useful to start learning the software. In this stag … more →
GAMESS for win?
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superbeton wrote 1 year ago: GAMESS is free distributed software for ab initio and DFT calculation. It is also known as Gaussian … more →
Optimized geometry of pyrene
superbeton wrote 1 year ago: Pyrene is a tetracyclic hydrocarbon composing of four fused aromatic rings where the symmetry is D2h … more →
The teory of DFT and HF
superbeton wrote 1 year ago: Todays computational chemisty will not far from those above two words. DFT or density functional the … more →
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