perovskite-solvents

Code used to create a paper on Rational Solvent Engineering for Hybrid Organic-Inorganic Perovskite (HOIP) Precursor Solutions

Name		Name	Last commit message	Last commit date
Latest commit History 2 Commits
SMRFF		SMRFF
ACN_orca.xyz		ACN_orca.xyz
Cmbs.py		Cmbs.py
DMF_orca.xyz		DMF_orca.xyz
README.md		README.md
acetone_orca.xyz		acetone_orca.xyz
angles.py		angles.py
atomswap.py		atomswap.py
bind_tck_0.py		bind_tck_0.py
bind_tck_1.py		bind_tck_1.py
bsse.py		bsse.py
bsse_cmbs.py		bsse_cmbs.py
bsse_mbs.py		bsse_mbs.py
center.py		center.py
charges.py		charges.py
cubegen.py		cubegen.py
dipole-mag.py		dipole-mag.py
dipole.py		dipole.py
dmso_orca.xyz		dmso_orca.xyz
ellipsoid.py		ellipsoid.py
fetch.py		fetch.py
g_opt.py		g_opt.py
gbl_orca.xyz		gbl_orca.xyz
get_info.py		get_info.py
h09.py		h09.py
henry.py		henry.py
lists.py		lists.py
low_orbital.py		low_orbital.py
mayer_bond.py		mayer_bond.py
mbs.py		mbs.py
mep stuff.py		mep stuff.py
methacrolein_orca.xyz		methacrolein_orca.xyz
neb.py		neb.py
nmp_gbl_energy.py		nmp_gbl_energy.py
nmp_orca.xyz		nmp_orca.xyz
opt.py		opt.py
orca_mayer.py		orca_mayer.py
out.xyz		out.xyz
pack_orca.py		pack_orca.py
pbi2_1acetone.xyz		pbi2_1acetone.xyz
pcg.py		pcg.py
plots.py		plots.py
react.py		react.py
restart_orca.py		restart_orca.py
scan.py		scan.py
scf_mp2.py		scf_mp2.py
show_orca.py		show_orca.py
viewg.py		viewg.py
write_MP2.py		write_MP2.py
write_charges.py		write_charges.py
write_energy.py		write_energy.py
writebondorder.py		writebondorder.py
writeorbital.py		writeorbital.py
writevalence.py		writevalence.py
xcmbs.py		xcmbs.py
xmbs.py		xmbs.py

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