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cp2k/data/DFTB/scc
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Robert Schade 70c84df1d3 additional DFTB-scc parametrizations for oxygen and hydrogen, see J. Chem. Phys. 141, 22D528 (2014), and references therein
2018-12-29 15:30:46 +01:00
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cc.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
ch.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
cn.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
co.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
cp.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
cs.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
czn.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
hc.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
hh.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
hn.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
ho.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
ho_modi.spl additional DFTB-scc parametrizations for oxygen and hydrogen, see J. Chem. Phys. 141, 22D528 (2014), and references therein 2018-12-29 15:30:46 +01:00
hp.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
hs.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
hzn.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
nc.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
nh.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
nn.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
no.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
np.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
ns.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
nzn.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
oc.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
oh.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
oh_modi.spl additional DFTB-scc parametrizations for oxygen and hydrogen, see J. Chem. Phys. 141, 22D528 (2014), and references therein 2018-12-29 15:30:46 +01:00
on.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
oo.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
oo_modi.spl additional DFTB-scc parametrizations for oxygen and hydrogen, see J. Chem. Phys. 141, 22D528 (2014), and references therein 2018-12-29 15:30:46 +01:00
op.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
os.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
ozn.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
pc.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
ph.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
pn.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
po.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
pp.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
ps.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
sc.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
scc_parameter Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
sh.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
sn.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
so.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
sp.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
ss.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
szn.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
uff_table Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
znc.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
znh.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
znn.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
zno.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
zns.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00
znzn.spl Move DFTB parameters into data/DFTB 2014-10-15 14:59:34 +00:00