GitHub - HPQC-LABS/AI_ENERGIES: Ab Initio Energies

3 Branches 1 Tag

Name		Name	Last commit message	Last commit date
Latest commit ndattani Improved names/comments 4 sets +ed in prev commmit Feb 25, 2025 e39b4e7 · Feb 25, 2025 History 650 Commits
Ag2		Ag2
AlF3+		AlF3+
AlF3		AlF3
AlI3+		AlI3+
AlI3		AlI3
Ar+		Ar+
Ar		Ar
As2		As2
AsH3+		AsH3+
AsH3		AsH3
B+		B+
B		B
BF+		BF+
BF		BF
BH3		BH3
BN+		BN+
BN		BN
Be+		Be+
Be		Be
Be2		Be2
Br2+		Br2+
Br2		Br2
C+		C+
C		C
C10H6F2N2		C10H6F2N2
C12H10B2N2		C12H10B2N2
C2		C2
C2H2		C2H2
C2H3Br+		C2H3Br+
C2H3Br		C2H3Br
C2H3Cl+		C2H3Cl+
C2H3Cl		C2H3Cl
C2H3F+		C2H3F+
C2H3F		C2H3F
C2H3I		C2H3I
C2H4+		C2H4+
C2H4		C2H4
C2H4O+		C2H4O+
C2H4O		C2H4O
C2H6+		C2H6+
C2H6		C2H6
C3H8+		C3H8+
C3H8		C3H8
C4+		C4+
C4		C4
C4H10		C4H10
C4H10O		C4H10O
C5H5N		C5H5N
C5H6		C5H6
C6F6		C6F6
C6H6		C6H6
C6H6O		C6H6O
C7H8		C7H8
CBr4		CBr4
CCl4		CCl4
CH2O2+		CH2O2+
CH2O2		CH2O2
CH3NO		CH3NO
CH3OH+		CH3OH+
CH3OH		CH3OH
CH4N2O		CH4N2O
CN-		CN-
CN		CN
CO+		CO+
CO		CO
CO2+		CO2+
CO2		CO2
CS2+		CS2+
CS2		CS2
Cl2+		Cl2+
Cl2		Cl2
Cu2+		Cu2+
Cu2		Cu2
CuCN+		CuCN+
CuCN		CuCN
F+		F+
F		F
F2+		F2+
F2		F2
H		H
H2+		H2+
H2		H2
H2CO		H2CO
H2O+		H2O+
H2O		H2O
H2O2+		H2O2+
H2O2		H2O2
H2S+		H2S+
H2S		H2S
HCN		HCN
HN3+		HN3+
HN3		HN3
He+		He+
He		He
K2		K2
KH+		KH+
Kr+		Kr+
Kr		Kr
Li+		Li+
Li		Li
Li2+		Li2+
Li2		Li2
LiF+		LiF+
LiF		LiF
LiH		LiH
MgCl2+		MgCl2+
MgCl2		MgCl2
MgF2+		MgF2+
MgF2		MgF2
MgO+		MgO+
MgO		MgO
N+		N+
N		N
N2+		N2+
N2		N2
N2H4+		N2H4+
N2H4		N2H4
Na		Na
Na2+		Na2+
Na2		Na2
Na4		Na4
Na6		Na6
Ne+		Ne+
Ne		Ne
Ni		Ni
O+		O+
O		O
O3+		O3+
O3		O3
OCS		OCS
P2		P2
PH3+		PH3+
PH3		PH3
PN+		PN+
PN		PN
S		S
SF4+		SF4+
SF4		SF4
SO2+		SO2+
SO2		SO2
Si		Si
Si2H6+		Si2H6+
Si2H6		Si2H6
SiH4+		SiH4+
SiH4		SiH4
TiF4+		TiF4+
TiF4		TiF4
V		V
basis_sets		basis_sets
r=1.5		r=1.5
CCDatabase.tsv		CCDatabase.tsv
CC_Database.txt		CC_Database.txt
CCconvergence.txt		CCconvergence.txt
CITATION.cff		CITATION.cff
ECPDATA		ECPDATA
FCDatabase.tsv		FCDatabase.tsv
GENBAS		GENBAS
GENBAS_MOLCAS		GENBAS_MOLCAS
HFvsNHF.txt		HFvsNHF.txt
_config.yml		_config.yml
git_add_GW100.x		git_add_GW100.x
high_angular_momentum_benchmarks.txt		high_angular_momentum_benchmarks.txt

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