You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
It is designed just to cover the area that I will be interested in for Jmol. Specifically:
Anyway, it is working. The purpose of this is not to force an issue, just to explore what is needed.
And one of the things I found I needed was an indication of the orbital normalization mode; maybe this is not needed in the final business, but I suggest we have that, as it would allow direct conversion from legacy output such as we have here.
I have a working prototype in Jmol now. Very simple to test.
Just:
A directory of prototypes produced this way is now in the jmol-data qcjson directory.
It is designed just to cover the area that I will be interested in for Jmol. Specifically:
Anyway, it is working. The purpose of this is not to force an issue, just to explore what is needed.
And one of the things I found I needed was an indication of the orbital normalization mode; maybe this is not needed in the final business, but I suggest we have that, as it would allow direct conversion from legacy output such as we have here.
Bob
["magic number/version",
{metadata block}
{job block},
{job block},
....
]
{job block} ==
{
"metadata":{....},
"steps":[{step block}, {step block},...],
"mo_bases":{
basis id: {basis block},
basis id: {basis block},
....
}
}
{step block} ==
{
"metadata":{....},
"topology": {topology block},
"vibrations":[{vibration block}, {vibration block},..},
"molecular_orbitals":{molecular orbital block},
}
{topology block} ==
{
"atoms":{atom block}
}
{atom block} ==
{
"coords_units":["angstroms",1.88972613],
"coords":[ x1, y1, z1, x2, y2, z2,....],
"symbol":["_RLE_",...run-length-encoded data...],
"atom_number":["_RLE_",...run-length-encoded data...]
}
{molecular orbital block} ==
{
"orbitals":[{orbital block},{orbital block}...],
"__jmol_calculation_type":critical jmol data",
"basis_id":basis id,
"__jmol_normalized":boolean,
"orbitals_energy_units":["?","?"]
}
{basis block} ==
{
"gaussians":[GTO gaussians array of arrays],
"shells":[GTO shells array of arrays],
"slaters":[STO slaters array]
}
etc. (sorry, I know that is not complete...)
The text was updated successfully, but these errors were encountered: