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Oskar Weser mcocdawc

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  • Max Planck Institute for Solid State Research
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mcocdawc / water_dimer.xyz
Last active August 2, 2017 14:57
Water dimer xyz-file
6
Created by chemcoord http://chemcoord.readthedocs.io/en/latest/
O 0.000000 0.000000 0.000000
H 0.758602 0.000000 0.504284
H 0.260455 0.000000 -0.872893
O 3.000000 0.500000 0.000000
H 3.758602 0.500000 0.504284
H 3.260455 0.500000 -0.872893
@mcocdawc
mcocdawc / .grid.input
Last active May 22, 2016 14:29
Calculate grid files from RasOrb, ScfOrb... files with molcas
*GRID PROGRAM
&GATEWAY
Title = GRID Calculation
coord = Coordfile_for_GRID_IT
basis = ANO-XS-VDZ
# TODO choose symmetry accordingly
group=C1
@mcocdawc
mcocdawc / MIL53_middle.xyz
Last active August 2, 2017 16:36
Example coordinate files
152
produced by gV
C 2.13280000 -5.11650000 -1.42480000
Cr 0.00000000 -3.41100000 0.00000000
O 1.54330000 -4.00450000 -1.08380000
O 1.26580000 -2.79700000 1.36390000
C 1.87270000 -1.70550000 1.74150000
C -1.87270000 -5.11650000 -1.74150000
C -3.55470000 -6.27620000 -2.87400000
O -0.03470000 -1.70550000 -0.94990000
@mcocdawc
mcocdawc / config
Created February 19, 2016 16:44
No retyping of passwords for computerclusters
ControlMaster auto
ControlPath ~/.ssh/control:%h:%p:%r
Host server1
User username_on_server1
HostName server1.com
Host server2
User username_on_server2
HostName server2.com