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In Extensions menu all items related to quantum chemistry input files (with exception of GAMESS) are duplicated, and each pair calls one dialog window
Also, there are two items Create Surfaces, but th…
cryos updated
8 years ago
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For quantum chemistry it's often needed to compare geometries from two (or more) computations. Similarity can be formilized as root mean square of differences in each coordinate of each atom in molecu…
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In Extensions menu all items related to quantum chemistry input files (with exception of GAMESS) are duplicated, and each pair calls one dialog window
Also, there are two items Create Surfaces, but th…
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From theoretical point of view it's not quite correct to place semiempirical (e.g., PM3, AM3, ...), DFT (B3LYP, PBE, ...) and post-HF (MP2, CCSD) methods together. This can mislead quantum chemistry n…
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**Issue by [ajavadia](https://github.com/ajavadia)**
_Sunday Dec 20, 2015 at 15:27 GMT_
_Originally opened as https://github.com/msr-quarc/Liquid/issues/6_
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I am interested in identifying the lo…
dbwz8 updated
8 years ago
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We welcome feedback on this draft - please either:
1. Add a comment to this issue.
2. File a separate issue in this repository.
3. Submit a pull request proposing a change to `robust-software.tex` (by…
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I have ethstats for local cluster running on port 3000. Now I try to add a proxy on port 80 it can be visible without opening extra firewall holes.
Currently I'm trying Apache. With following configu…
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- [x] Cables Lay fire when burning down because of to much energy went through. Same as Machine Exploding. (With Config Options)
- [x] Crop Harvester. Not easy to automate with just item transport (li…
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So the CheMPS2 tests have never run for me with Intel compilers/MKL math. Usually 7 & 13 pass and all the rest segfault. Vexing, but normal. (Note that I've never had these problems with CheMPS2 w/i P…
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Hi PSI4 developers.
I want to do OMP2 (OMP3/OCEPA) run and dump out optimized orbitals into molden file like "molden_write true" does.
Is it possible at the moment?
Vladimir.