diff --git a/Data/.DS_Store b/Data/.DS_Store new file mode 100644 index 0000000..5008ddf Binary files /dev/null and b/Data/.DS_Store differ diff --git a/Data/Bk3-cc-pVDZ/BeH_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/BeH_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..f0a9408 --- /dev/null +++ b/Data/Bk3-cc-pVDZ/BeH_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-15.18923279566457 diff --git a/Data/Bk3-cc-pVDZ/Be_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/Be_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..c9b9764 --- /dev/null +++ b/Data/Bk3-cc-pVDZ/Be_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-14.61740988411657 diff --git a/Data/Bk3-cc-pVDZ/C2H2_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/C2H2_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..4d33f6d --- /dev/null +++ b/Data/Bk3-cc-pVDZ/C2H2_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-77.11400208112616 diff --git a/Data/Bk3-cc-pVDZ/C2H4_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/C2H4_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..d725711 --- /dev/null +++ b/Data/Bk3-cc-pVDZ/C2H4_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-78.35548510461224 diff --git a/Data/Bk3-cc-pVDZ/C2H6_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/C2H6_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..eef90df --- /dev/null +++ b/Data/Bk3-cc-pVDZ/C2H6_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-79.57658168450641 diff --git a/Data/Bk3-cc-pVDZ/CH2_1A1_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/CH2_1A1_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..5a4c466 --- /dev/null +++ b/Data/Bk3-cc-pVDZ/CH2_1A1_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-39.02313125242659 diff --git a/Data/Bk3-cc-pVDZ/CH2_3B1_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/CH2_3B1_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..28a5d14 --- /dev/null +++ b/Data/Bk3-cc-pVDZ/CH2_3B1_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-39.04224692844358 diff --git a/Data/Bk3-cc-pVDZ/CH3Cl_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/CH3Cl_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..78ebe26 --- /dev/null +++ b/Data/Bk3-cc-pVDZ/CH3Cl_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-499.4399839648418 diff --git a/Data/Bk3-cc-pVDZ/CH3_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/CH3_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..575d7d8 --- /dev/null +++ b/Data/Bk3-cc-pVDZ/CH3_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-39.71722264897977 diff --git a/Data/Bk3-cc-pVDZ/CH4_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/CH4_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..da23ab4 --- /dev/null +++ b/Data/Bk3-cc-pVDZ/CH4_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-40.38940613072159 diff --git a/Data/Bk3-cc-pVDZ/CH_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/CH_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..00ee5ec --- /dev/null +++ b/Data/Bk3-cc-pVDZ/CH_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-38.38030574639952 diff --git a/Data/Bk3-cc-pVDZ/CN_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/CN_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..b42112e --- /dev/null +++ b/Data/Bk3-cc-pVDZ/CN_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-92.49922429602357 diff --git a/Data/Bk3-cc-pVDZ/CO2_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/CO2_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..0be53d3 --- /dev/null +++ b/Data/Bk3-cc-pVDZ/CO2_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-188.1508381510676 diff --git a/Data/Bk3-cc-pVDZ/CO_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/CO_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..aa872dd --- /dev/null +++ b/Data/Bk3-cc-pVDZ/CO_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-113.0596990214920 diff --git a/Data/Bk3-cc-pVDZ/CS_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/CS_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..1a04ce6 --- /dev/null +++ b/Data/Bk3-cc-pVDZ/CS_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-435.6114085649396 diff --git a/Data/Bk3-cc-pVDZ/C_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/C_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..35ecd01 --- /dev/null +++ b/Data/Bk3-cc-pVDZ/C_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-37.76050126138783 diff --git a/Data/Bk3-cc-pVDZ/Cl2_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/Cl2_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..4df2ea5 --- /dev/null +++ b/Data/Bk3-cc-pVDZ/Cl2_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-919.2637900965625 diff --git a/Data/Bk3-cc-pVDZ/ClF_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/ClF_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..cfcdd87 --- /dev/null +++ b/Data/Bk3-cc-pVDZ/ClF_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-559.1961403424310 diff --git a/Data/Bk3-cc-pVDZ/ClO_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/ClO_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..b87fce8 --- /dev/null +++ b/Data/Bk3-cc-pVDZ/ClO_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-534.5762029637796 diff --git a/Data/Bk3-cc-pVDZ/Cl_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/Cl_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..ca0e3cf --- /dev/null +++ b/Data/Bk3-cc-pVDZ/Cl_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-459.5993035835773 diff --git a/Data/Bk3-cc-pVDZ/F2_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/F2_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..6430a72 --- /dev/null +++ b/Data/Bk3-cc-pVDZ/F2_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-199.1012018522780 diff --git a/Data/Bk3-cc-pVDZ/F_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/F_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..26c334f --- /dev/null +++ b/Data/Bk3-cc-pVDZ/F_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-99.52775330306767 diff --git a/Data/Bk3-cc-pVDZ/G2_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/G2_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..111907e --- /dev/null +++ b/Data/Bk3-cc-pVDZ/G2_Bk3-cc-pVDZ.dat @@ -0,0 +1,67 @@ +BeH -15.18923279566457 +Be -14.61740988411657 +C2H2 -77.11400208112616 +C2H4 -78.35548510461224 +C2H6 -79.57658168450641 +CH2_1A1 -39.02313125242659 +CH2_3B1 -39.04224692844358 +CH3Cl -499.4399839648418 +CH3 -39.71722264897977 +CH4 -40.38940613072159 +CH -38.38030574639952 +CN -92.49922429602357 +CO2 -188.1508381510676 +CO -113.059699021492 +CS -435.6114085649396 +C -37.76050126138783 +Cl2 -919.2637900965625 +ClF -559.196140342431 +ClO -534.5762029637796 +Cl -459.5993035835773 +F2 -199.101201852278 +F -99.52775330306767 +H2CO -114.224985610827 +H2O2 -151.1997876247295 +H2O -76.24261337850191 +H2S -398.8662392904503 +H3COH -115.4213772634501 +H3CSH -438.0545656465082 +HCN -93.19507725879285 +HCO -113.581280273376 +HCl -460.2557836916462 +HF -100.2291248929211 +HOCl -535.2327622906262 +H -0.4992784 +Li2 -14.90139320874868 +LiF -107.1555194451271 +LiH -8.014723932016963 +Li -7.432637527137966 +N2H4 -111.5699847681141 +N2 -109.2814331647685 +NH2 -55.73401327917406 +NH3 -56.40607658175738 +NH -55.091707865748 +NO -129.6042777351946 +N -54.47836431684317 +Na2 -323.7338013910709 +NaCl -621.5900467500954 +Na -161.8542094300964 +O2 -149.9914743204407 +OH -75.55989031848021 +O -74.90997488269136 +P2 -681.7303214114976 +PH2 -342.0100022735962 +PH3 -342.639461096833 +P -340.7916525391229 +S2 -795.3332387546402 +SO2 -547.722358286746 +SO -472.6672237851831 +S -397.60095919803 +Si2H6 -581.5974176968832 +Si2 -577.930458151929 +SiH2_1A1 -290.1379861902752 +SiH2_3B1 -290.1084876357421 +SiH3 -290.748564778075 +SiH4 -291.3918833285493 +SiO -364.084780805724 +Si -288.9155096541444 \ No newline at end of file diff --git a/Data/Bk3-cc-pVDZ/H2CO_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/H2CO_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..f6cbc7a --- /dev/null +++ b/Data/Bk3-cc-pVDZ/H2CO_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-114.2249856108270 diff --git a/Data/Bk3-cc-pVDZ/H2O2_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/H2O2_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..1053a35 --- /dev/null +++ b/Data/Bk3-cc-pVDZ/H2O2_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-151.1997876247295 diff --git a/Data/Bk3-cc-pVDZ/H2O_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/H2O_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..c0d4e4c --- /dev/null +++ b/Data/Bk3-cc-pVDZ/H2O_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-76.24261337850191 diff --git a/Data/Bk3-cc-pVDZ/H2S_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/H2S_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..06cc6b3 --- /dev/null +++ b/Data/Bk3-cc-pVDZ/H2S_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-398.8662392904503 diff --git a/Data/Bk3-cc-pVDZ/H3COH_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/H3COH_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..839983e --- /dev/null +++ b/Data/Bk3-cc-pVDZ/H3COH_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-115.4213772634501 diff --git a/Data/Bk3-cc-pVDZ/H3CSH_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/H3CSH_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..5c0bd1b --- /dev/null +++ b/Data/Bk3-cc-pVDZ/H3CSH_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-438.0545656465082 diff --git a/Data/Bk3-cc-pVDZ/HCN_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/HCN_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..e6a2ae6 --- /dev/null +++ b/Data/Bk3-cc-pVDZ/HCN_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-93.19507725879285 diff --git a/Data/Bk3-cc-pVDZ/HCO_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/HCO_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..2208a01 --- /dev/null +++ b/Data/Bk3-cc-pVDZ/HCO_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-113.5812802733760 diff --git a/Data/Bk3-cc-pVDZ/HCl_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/HCl_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..577eb3d --- /dev/null +++ b/Data/Bk3-cc-pVDZ/HCl_Bk3-cc-pVDZ.dat @@ -0,0 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new file mode 100644 index 0000000..a3cf89c --- /dev/null +++ b/Data/Bk3-cc-pVDZ/LiF_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-107.1555194451271 diff --git a/Data/Bk3-cc-pVDZ/LiH_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/LiH_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..8aa9904 --- /dev/null +++ b/Data/Bk3-cc-pVDZ/LiH_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-8.014723932016963 diff --git a/Data/Bk3-cc-pVDZ/Li_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/Li_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..aa059d5 --- /dev/null +++ b/Data/Bk3-cc-pVDZ/Li_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-7.432637527137966 diff --git a/Data/Bk3-cc-pVDZ/N2H4_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/N2H4_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..5e276b0 --- /dev/null +++ b/Data/Bk3-cc-pVDZ/N2H4_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-111.5699847681141 diff --git a/Data/Bk3-cc-pVDZ/N2_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/N2_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..49c6b7c --- /dev/null +++ b/Data/Bk3-cc-pVDZ/N2_Bk3-cc-pVDZ.dat @@ 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b/Data/Bk3-cc-pVDZ/N_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..1498ea0 --- /dev/null +++ b/Data/Bk3-cc-pVDZ/N_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-54.47836431684317 diff --git a/Data/Bk3-cc-pVDZ/Na2_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/Na2_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..a7cb54a --- /dev/null +++ b/Data/Bk3-cc-pVDZ/Na2_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-323.7338013910709 diff --git a/Data/Bk3-cc-pVDZ/NaCl_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/NaCl_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..8011946 --- /dev/null +++ b/Data/Bk3-cc-pVDZ/NaCl_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-621.5900467500954 diff --git a/Data/Bk3-cc-pVDZ/Na_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/Na_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..fe0a00b --- /dev/null +++ b/Data/Bk3-cc-pVDZ/Na_Bk3-cc-pVDZ.dat @@ -0,0 +1 @@ +-161.8542094300964 diff --git a/Data/Bk3-cc-pVDZ/O2_Bk3-cc-pVDZ.dat b/Data/Bk3-cc-pVDZ/O2_Bk3-cc-pVDZ.dat new file mode 100644 index 0000000..a3beab9 --- /dev/null +++ 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diff --git a/Data/Bk3-cc-pVTZ/F_Bk3-cc-pVTZ.dat b/Data/Bk3-cc-pVTZ/F_Bk3-cc-pVTZ.dat new file mode 100644 index 0000000..fcc1423 --- /dev/null +++ b/Data/Bk3-cc-pVTZ/F_Bk3-cc-pVTZ.dat @@ -0,0 +1 @@ +-99.62105128194271 diff --git a/Data/Bk3-cc-pVTZ/H2CO_Bk3-cc-pVTZ.dat b/Data/Bk3-cc-pVTZ/H2CO_Bk3-cc-pVTZ.dat new file mode 100644 index 0000000..4a11b5b --- /dev/null +++ b/Data/Bk3-cc-pVTZ/H2CO_Bk3-cc-pVTZ.dat @@ -0,0 +1 @@ +-114.3427520652132 diff --git a/Data/Bk3-cc-pVTZ/H2O2_Bk3-cc-pVTZ.dat b/Data/Bk3-cc-pVTZ/H2O2_Bk3-cc-pVTZ.dat new file mode 100644 index 0000000..f301416 --- /dev/null +++ b/Data/Bk3-cc-pVTZ/H2O2_Bk3-cc-pVTZ.dat @@ -0,0 +1 @@ +-151.3682355385066 diff --git a/Data/Bk3-cc-pVTZ/H2O_Bk3-cc-pVTZ.dat b/Data/Bk3-cc-pVTZ/H2O_Bk3-cc-pVTZ.dat new file mode 100644 index 0000000..6f2f108 --- /dev/null +++ b/Data/Bk3-cc-pVTZ/H2O_Bk3-cc-pVTZ.dat @@ -0,0 +1 @@ +-76.33766613279614 diff --git a/Data/Bk3-cc-pVTZ/H2S_Bk3-cc-pVTZ.dat b/Data/Bk3-cc-pVTZ/H2S_Bk3-cc-pVTZ.dat new file mode 100644 index 0000000..2fc03e7 --- /dev/null +++ b/Data/Bk3-cc-pVTZ/H2S_Bk3-cc-pVTZ.dat @@ -0,0 +1 @@ +-398.9388872779208 diff --git a/Data/Bk3-cc-pVTZ/H3COH_Bk3-cc-pVTZ.dat b/Data/Bk3-cc-pVTZ/H3COH_Bk3-cc-pVTZ.dat new file mode 100644 index 0000000..124af55 --- /dev/null +++ b/Data/Bk3-cc-pVTZ/H3COH_Bk3-cc-pVTZ.dat @@ -0,0 +1 @@ +-115.5582924728645 diff --git a/Data/Bk3-cc-pVTZ/H3CSH_Bk3-cc-pVTZ.dat b/Data/Bk3-cc-pVTZ/H3CSH_Bk3-cc-pVTZ.dat new file mode 100644 index 0000000..688f191 --- /dev/null +++ b/Data/Bk3-cc-pVTZ/H3CSH_Bk3-cc-pVTZ.dat @@ -0,0 +1 @@ +-438.1653609512757 diff --git a/Data/Bk3-cc-pVTZ/HCN_Bk3-cc-pVTZ.dat b/Data/Bk3-cc-pVTZ/HCN_Bk3-cc-pVTZ.dat new file mode 100644 index 0000000..42a4748 --- /dev/null +++ b/Data/Bk3-cc-pVTZ/HCN_Bk3-cc-pVTZ.dat @@ -0,0 +1 @@ +-93.28731193024353 diff --git a/Data/Bk3-cc-pVTZ/HCO_Bk3-cc-pVTZ.dat b/Data/Bk3-cc-pVTZ/HCO_Bk3-cc-pVTZ.dat new file mode 100644 index 0000000..6cb0356 --- /dev/null +++ b/Data/Bk3-cc-pVTZ/HCO_Bk3-cc-pVTZ.dat @@ 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b/Data/Bk3-cc-pVTZ/Li2_Bk3-cc-pVTZ.dat new file mode 100644 index 0000000..4f446e2 --- /dev/null +++ b/Data/Bk3-cc-pVTZ/Li2_Bk3-cc-pVTZ.dat @@ -0,0 +1 @@ +-14.93106285715827 diff --git a/Data/Bk3-cc-pVTZ/LiF_Bk3-cc-pVTZ.dat b/Data/Bk3-cc-pVTZ/LiF_Bk3-cc-pVTZ.dat new file mode 100644 index 0000000..e12003a --- /dev/null +++ b/Data/Bk3-cc-pVTZ/LiF_Bk3-cc-pVTZ.dat @@ -0,0 +1 @@ +-107.2769234552340 diff --git a/Data/Bk3-cc-pVTZ/LiH_Bk3-cc-pVTZ.dat b/Data/Bk3-cc-pVTZ/LiH_Bk3-cc-pVTZ.dat new file mode 100644 index 0000000..606b677 --- /dev/null +++ b/Data/Bk3-cc-pVTZ/LiH_Bk3-cc-pVTZ.dat @@ -0,0 +1 @@ +-8.036696022346440 diff --git a/Data/Bk3-cc-pVTZ/Li_Bk3-cc-pVTZ.dat b/Data/Bk3-cc-pVTZ/Li_Bk3-cc-pVTZ.dat new file mode 100644 index 0000000..516a2ad --- /dev/null +++ b/Data/Bk3-cc-pVTZ/Li_Bk3-cc-pVTZ.dat @@ -0,0 +1 @@ +-7.446068758524399 diff --git a/Data/Bk3-cc-pVTZ/N2H4_Bk3-cc-pVTZ.dat b/Data/Bk3-cc-pVTZ/N2H4_Bk3-cc-pVTZ.dat new file mode 100644 index 0000000..e14e858 --- /dev/null +++ b/Data/Bk3-cc-pVTZ/N2H4_Bk3-cc-pVTZ.dat @@ -0,0 +1 @@ +-111.7044849462762 diff --git a/Data/Bk3-cc-pVTZ/N2_Bk3-cc-pVTZ.dat b/Data/Bk3-cc-pVTZ/N2_Bk3-cc-pVTZ.dat new file mode 100644 index 0000000..c59fcc8 --- /dev/null +++ b/Data/Bk3-cc-pVTZ/N2_Bk3-cc-pVTZ.dat @@ -0,0 +1 @@ +-109.3833854455206 diff --git a/Data/Bk3-cc-pVTZ/NH2_Bk3-cc-pVTZ.dat b/Data/Bk3-cc-pVTZ/NH2_Bk3-cc-pVTZ.dat new file mode 100644 index 0000000..0c15c8e --- /dev/null +++ b/Data/Bk3-cc-pVTZ/NH2_Bk3-cc-pVTZ.dat @@ -0,0 +1 @@ +-55.79888991459709 diff --git a/Data/Bk3-cc-pVTZ/NH3_Bk3-cc-pVTZ.dat b/Data/Bk3-cc-pVTZ/NH3_Bk3-cc-pVTZ.dat new file mode 100644 index 0000000..8cf125c --- /dev/null +++ b/Data/Bk3-cc-pVTZ/NH3_Bk3-cc-pVTZ.dat @@ -0,0 +1 @@ +-56.47927778866677 diff --git a/Data/Bk3-cc-pVTZ/NH_Bk3-cc-pVTZ.dat b/Data/Bk3-cc-pVTZ/NH_Bk3-cc-pVTZ.dat new file mode 100644 index 0000000..6e354b0 --- /dev/null +++ b/Data/Bk3-cc-pVTZ/NH_Bk3-cc-pVTZ.dat @@ -0,0 +1 @@ +-55.14287090664925 diff --git a/Data/Bk3-cc-pVTZ/NO_Bk3-cc-pVTZ.dat b/Data/Bk3-cc-pVTZ/NO_Bk3-cc-pVTZ.dat new file mode 100644 index 0000000..241997f --- /dev/null +++ b/Data/Bk3-cc-pVTZ/NO_Bk3-cc-pVTZ.dat @@ -0,0 +1 @@ +-129.7248168258314 diff --git a/Data/Bk3-cc-pVTZ/N_Bk3-cc-pVTZ.dat b/Data/Bk3-cc-pVTZ/N_Bk3-cc-pVTZ.dat new file mode 100644 index 0000000..47d01e6 --- /dev/null +++ b/Data/Bk3-cc-pVTZ/N_Bk3-cc-pVTZ.dat @@ -0,0 +1 @@ +-54.51471968827747 diff --git a/Data/Bk3-cc-pVTZ/Na2_Bk3-cc-pVTZ.dat b/Data/Bk3-cc-pVTZ/Na2_Bk3-cc-pVTZ.dat new file mode 100644 index 0000000..db94e3d --- /dev/null +++ b/Data/Bk3-cc-pVTZ/Na2_Bk3-cc-pVTZ.dat @@ -0,0 +1 @@ +-323.7674945100488 diff --git a/Data/Bk3-cc-pVTZ/NaCl_Bk3-cc-pVTZ.dat b/Data/Bk3-cc-pVTZ/NaCl_Bk3-cc-pVTZ.dat new file mode 100644 index 0000000..0a630ee --- /dev/null +++ b/Data/Bk3-cc-pVTZ/NaCl_Bk3-cc-pVTZ.dat @@ -0,0 +1 @@ +-621.6922637809535 diff --git a/Data/Bk3-cc-pVTZ/Na_Bk3-cc-pVTZ.dat b/Data/Bk3-cc-pVTZ/Na_Bk3-cc-pVTZ.dat new file mode 100644 index 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a/Data/Bk3-cc-pVTZ/PH2_Bk3-cc-pVTZ.dat b/Data/Bk3-cc-pVTZ/PH2_Bk3-cc-pVTZ.dat new file mode 100644 index 0000000..b50cd89 --- /dev/null +++ b/Data/Bk3-cc-pVTZ/PH2_Bk3-cc-pVTZ.dat @@ -0,0 +1 @@ +-342.0590800791074 diff --git a/Data/Bk3-cc-pVTZ/PH3_Bk3-cc-pVTZ.dat b/Data/Bk3-cc-pVTZ/PH3_Bk3-cc-pVTZ.dat new file mode 100644 index 0000000..9844af8 --- /dev/null +++ b/Data/Bk3-cc-pVTZ/PH3_Bk3-cc-pVTZ.dat @@ -0,0 +1 @@ +-342.6953628321394 diff --git a/Data/Bk3-cc-pVTZ/P_Bk3-cc-pVTZ.dat b/Data/Bk3-cc-pVTZ/P_Bk3-cc-pVTZ.dat new file mode 100644 index 0000000..90f68ed --- /dev/null +++ b/Data/Bk3-cc-pVTZ/P_Bk3-cc-pVTZ.dat @@ -0,0 +1 @@ +-340.8218445056358 diff --git a/Data/Bk3-cc-pVTZ/S2_Bk3-cc-pVTZ.dat b/Data/Bk3-cc-pVTZ/S2_Bk3-cc-pVTZ.dat new file mode 100644 index 0000000..36e487a --- /dev/null +++ b/Data/Bk3-cc-pVTZ/S2_Bk3-cc-pVTZ.dat @@ -0,0 +1 @@ +-795.4541037786423 diff --git a/Data/Bk3-cc-pVTZ/SO2_Bk3-cc-pVTZ.dat b/Data/Bk3-cc-pVTZ/SO2_Bk3-cc-pVTZ.dat new file mode 100644 index 0000000..0ee8f26 --- /dev/null +++ b/Data/Bk3-cc-pVTZ/SO2_Bk3-cc-pVTZ.dat @@ -0,0 +1 @@ +-547.9808085945268 diff --git a/Data/Bk3-cc-pVTZ/SO_Bk3-cc-pVTZ.dat b/Data/Bk3-cc-pVTZ/SO_Bk3-cc-pVTZ.dat new file mode 100644 index 0000000..b26658b --- /dev/null +++ b/Data/Bk3-cc-pVTZ/SO_Bk3-cc-pVTZ.dat @@ -0,0 +1 @@ +-472.8197129723448 diff --git a/Data/Bk3-cc-pVTZ/S_Bk3-cc-pVTZ.dat b/Data/Bk3-cc-pVTZ/S_Bk3-cc-pVTZ.dat new file mode 100644 index 0000000..801284f --- /dev/null +++ b/Data/Bk3-cc-pVTZ/S_Bk3-cc-pVTZ.dat @@ -0,0 +1 @@ +-397.6546011752865 diff --git a/Data/Bk3-cc-pVTZ/Si2H6_Bk3-cc-pVTZ.dat b/Data/Bk3-cc-pVTZ/Si2H6_Bk3-cc-pVTZ.dat new file mode 100644 index 0000000..1af09cd --- /dev/null +++ b/Data/Bk3-cc-pVTZ/Si2H6_Bk3-cc-pVTZ.dat @@ -0,0 +1 @@ +-581.6807073064472 diff --git a/Data/Bk3-cc-pVTZ/Si2_Bk3-cc-pVTZ.dat b/Data/Bk3-cc-pVTZ/Si2_Bk3-cc-pVTZ.dat new file mode 100644 index 0000000..bd779be --- /dev/null +++ b/Data/Bk3-cc-pVTZ/Si2_Bk3-cc-pVTZ.dat @@ -0,0 +1 @@ +-577.9803384329894 diff --git a/Data/Bk3-cc-pVTZ/SiH2_1A1_Bk3-cc-pVTZ.dat b/Data/Bk3-cc-pVTZ/SiH2_1A1_Bk3-cc-pVTZ.dat new file mode 100644 index 0000000..c0585a1 --- /dev/null +++ b/Data/Bk3-cc-pVTZ/SiH2_1A1_Bk3-cc-pVTZ.dat @@ -0,0 +1 @@ +-290.1719971439438 diff --git a/Data/Bk3-cc-pVTZ/SiH2_3B1_Bk3-cc-pVTZ.dat b/Data/Bk3-cc-pVTZ/SiH2_3B1_Bk3-cc-pVTZ.dat new file mode 100644 index 0000000..2e901e4 --- /dev/null +++ b/Data/Bk3-cc-pVTZ/SiH2_3B1_Bk3-cc-pVTZ.dat @@ -0,0 +1 @@ +-290.1403272916151 diff --git a/Data/Bk3-cc-pVTZ/SiH3_Bk3-cc-pVTZ.dat b/Data/Bk3-cc-pVTZ/SiH3_Bk3-cc-pVTZ.dat new file mode 100644 index 0000000..ce7742b --- /dev/null +++ b/Data/Bk3-cc-pVTZ/SiH3_Bk3-cc-pVTZ.dat @@ -0,0 +1 @@ +-290.7880109936162 diff --git a/Data/Bk3-cc-pVTZ/SiH4_Bk3-cc-pVTZ.dat b/Data/Bk3-cc-pVTZ/SiH4_Bk3-cc-pVTZ.dat new file mode 100644 index 0000000..81a80c8 --- /dev/null +++ b/Data/Bk3-cc-pVTZ/SiH4_Bk3-cc-pVTZ.dat @@ -0,0 +1 @@ +-291.4398842931631 diff --git a/Data/Bk3-cc-pVTZ/SiO_Bk3-cc-pVTZ.dat b/Data/Bk3-cc-pVTZ/SiO_Bk3-cc-pVTZ.dat new file mode 100644 index 0000000..cbed718 --- /dev/null +++ b/Data/Bk3-cc-pVTZ/SiO_Bk3-cc-pVTZ.dat @@ -0,0 +1 @@ +-364.2054931140304 diff --git a/Data/Bk3-cc-pVTZ/Si_Bk3-cc-pVTZ.dat b/Data/Bk3-cc-pVTZ/Si_Bk3-cc-pVTZ.dat new file mode 100644 index 0000000..6f73eb5 --- /dev/null +++ b/Data/Bk3-cc-pVTZ/Si_Bk3-cc-pVTZ.dat @@ -0,0 +1 @@ +-288.9338772015282 diff --git a/Data/Bk3-cc-pVTZ/mol.list b/Data/Bk3-cc-pVTZ/mol.list new file mode 100644 index 0000000..71d7969 --- /dev/null +++ b/Data/Bk3-cc-pVTZ/mol.list @@ -0,0 +1,67 @@ +BeH +Be +C2H2 +C2H4 +C2H6 +CH2_1A1 +CH2_3B1 +CH3Cl +CH3 +CH4 +CH +CN +CO2 +CO +CS +C +Cl2 +ClF +ClO +Cl +F2 +F +H2CO +H2O2 +H2O +H2S +H3COH +H3CSH +HCN +HCO +HCl +HF +HOCl +H +Li2 +LiF +LiH +Li +N2H4 +N2 +NH2 +NH3 +NH +NO +N +Na2 +NaCl +Na +O2 +OH +O +P2 +PH2 +PH3 +P +S2 +SO2 +SO +S +Si2H6 +Si2 +SiH2_1A1 +SiH2_3B1 +SiH3 +SiH4 +SiO +Si diff --git a/Data/Bk4-cc-pVDZ/BeH_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/BeH_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..983f264 --- /dev/null +++ b/Data/Bk4-cc-pVDZ/BeH_Bk4-cc-pVDZ.dat @@ -0,0 +1,2 @@ +-15.18923293368053 +-15.18923293368053 diff --git a/Data/Bk4-cc-pVDZ/Be_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/Be_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..c642064 --- /dev/null +++ b/Data/Bk4-cc-pVDZ/Be_Bk4-cc-pVDZ.dat @@ -0,0 +1,2 @@ +-14.61740974956019 +-14.61740974956018 diff --git a/Data/Bk4-cc-pVDZ/C2H2_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/C2H2_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..a8a6799 --- /dev/null +++ b/Data/Bk4-cc-pVDZ/C2H2_Bk4-cc-pVDZ.dat @@ -0,0 +1 @@ +-77.11099728268788 diff --git a/Data/Bk4-cc-pVDZ/C2H4_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/C2H4_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..ab816d9 --- /dev/null +++ b/Data/Bk4-cc-pVDZ/C2H4_Bk4-cc-pVDZ.dat @@ -0,0 +1,2 @@ +-78.35739525475378 +-78.35733267149926 diff --git a/Data/Bk4-cc-pVDZ/C2H6_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/C2H6_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..8bf1b45 --- /dev/null +++ b/Data/Bk4-cc-pVDZ/C2H6_Bk4-cc-pVDZ.dat @@ -0,0 +1,2 @@ +-79.58273555923019 +-79.58273555923019 diff --git a/Data/Bk4-cc-pVDZ/CH2_1A1_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/CH2_1A1_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..e4e8736 --- /dev/null +++ b/Data/Bk4-cc-pVDZ/CH2_1A1_Bk4-cc-pVDZ.dat @@ -0,0 +1 @@ +-39.02293325300138 diff --git a/Data/Bk4-cc-pVDZ/CH2_3B1_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/CH2_3B1_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..ce748e2 --- /dev/null +++ b/Data/Bk4-cc-pVDZ/CH2_3B1_Bk4-cc-pVDZ.dat @@ -0,0 +1,2 @@ +-39.04193954887175 +-39.04193954887175 diff --git a/Data/Bk4-cc-pVDZ/CH3Cl_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/CH3Cl_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..7ce02c3 --- /dev/null +++ b/Data/Bk4-cc-pVDZ/CH3Cl_Bk4-cc-pVDZ.dat @@ -0,0 +1,2 @@ +-498.6078199915946 +-498.6078199915946 diff --git a/Data/Bk4-cc-pVDZ/CH3_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/CH3_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..6ad6d14 --- /dev/null +++ b/Data/Bk4-cc-pVDZ/CH3_Bk4-cc-pVDZ.dat @@ -0,0 +1 @@ +-39.71643676422097 diff --git a/Data/Bk4-cc-pVDZ/CH4_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/CH4_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..9b2b2bb --- /dev/null +++ b/Data/Bk4-cc-pVDZ/CH4_Bk4-cc-pVDZ.dat @@ -0,0 +1 @@ +-40.38768793409723 diff --git a/Data/Bk4-cc-pVDZ/CH_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/CH_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..30cc688 --- /dev/null +++ b/Data/Bk4-cc-pVDZ/CH_Bk4-cc-pVDZ.dat @@ -0,0 +1,2 @@ +-38.38024792908658 +-38.38024792908658 diff --git a/Data/Bk4-cc-pVDZ/CN_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/CN_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..bf5f9e9 --- /dev/null +++ b/Data/Bk4-cc-pVDZ/CN_Bk4-cc-pVDZ.dat @@ -0,0 +1,2 @@ +-92.49436138725075 +-92.49436138725075 diff --git a/Data/Bk4-cc-pVDZ/CO2_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/CO2_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..4a87572 --- /dev/null +++ b/Data/Bk4-cc-pVDZ/CO2_Bk4-cc-pVDZ.dat @@ -0,0 +1,2 @@ +-188.0907894570557 +-188.0907894570557 diff --git a/Data/Bk4-cc-pVDZ/CO_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/CO_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..3c9f602 --- /dev/null +++ b/Data/Bk4-cc-pVDZ/CO_Bk4-cc-pVDZ.dat @@ -0,0 +1,2 @@ +-112.5384361442904 +-112.5384361442904 diff --git a/Data/Bk4-cc-pVDZ/CS_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/CS_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..8caade8 --- /dev/null +++ b/Data/Bk4-cc-pVDZ/CS_Bk4-cc-pVDZ.dat @@ -0,0 +1 @@ +-435.6071100143241 diff --git a/Data/Bk4-cc-pVDZ/C_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/C_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..474aea7 --- /dev/null +++ b/Data/Bk4-cc-pVDZ/C_Bk4-cc-pVDZ.dat @@ -0,0 +1,2 @@ +-37.76050128286933 +-37.76050128286933 diff --git a/Data/Bk4-cc-pVDZ/Cl2_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/Cl2_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..71725da --- /dev/null +++ b/Data/Bk4-cc-pVDZ/Cl2_Bk4-cc-pVDZ.dat @@ -0,0 +1,2 @@ +-919.2652031601143 +-919.2652031601143 diff --git a/Data/Bk4-cc-pVDZ/ClF_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/ClF_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..53b42b3 --- /dev/null +++ b/Data/Bk4-cc-pVDZ/ClF_Bk4-cc-pVDZ.dat @@ -0,0 +1,2 @@ +-559.1961936010588 +-559.1961936010588 diff --git a/Data/Bk4-cc-pVDZ/ClO_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/ClO_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..a581308 --- /dev/null +++ b/Data/Bk4-cc-pVDZ/ClO_Bk4-cc-pVDZ.dat @@ -0,0 +1 @@ +-534.0032858071756 diff --git a/Data/Bk4-cc-pVDZ/Cl_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/Cl_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..52c04df --- /dev/null +++ b/Data/Bk4-cc-pVDZ/Cl_Bk4-cc-pVDZ.dat @@ -0,0 +1,2 @@ +-459.5992205103847 +-459.5992205103847 diff --git a/Data/Bk4-cc-pVDZ/F2_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/F2_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..7b5ce4f --- /dev/null +++ b/Data/Bk4-cc-pVDZ/F2_Bk4-cc-pVDZ.dat @@ -0,0 +1,2 @@ +-199.1003299329523 +-199.1003299329523 diff --git a/Data/Bk4-cc-pVDZ/F_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/F_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..9b077e6 --- /dev/null +++ b/Data/Bk4-cc-pVDZ/F_Bk4-cc-pVDZ.dat @@ -0,0 +1,2 @@ +-99.52771310737391 +-99.52771310737391 diff --git a/Data/Bk4-cc-pVDZ/G2_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/G2_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..cc75744 --- /dev/null +++ b/Data/Bk4-cc-pVDZ/G2_Bk4-cc-pVDZ.dat @@ -0,0 +1,67 @@ +BeH -15.18923293368053 +Be -14.61740974956019 +C2H2 -77.11099728268788 +C2H4 -78.35739525475378 +C2H6 -79.58273555923019 +CH2_1A1 -39.02293325300138 +CH2_3B1 -39.04193954887175 +CH3Cl -498.6078199915946 +CH3 -39.71643676422097 +CH4 -40.38768793409723 +CH -38.38024792908658 +CN -92.49436138725075 +CO2 -188.0907894570557 +CO -112.5384361442904 +CS -435.6071100143241 +C -37.76050128286933 +Cl2 -919.2652031601143 +ClF -559.1961936010588 +ClO -534.0032858071756 +Cl -459.5992205103847 +F2 -199.1003299329523 +F -99.52771310737391 +H2CO -113.5801367855701 +H2O2 -150.4686069791215 +H2O -75.14580190076751 +H2S -398.8653550166674 +H3COH -114.4382922237069 +H3CSH -437.2985390430724 +HCN -93.1712542988858 +HCO -113.5781555624843 +HCl -459.464327512553 +HF -100.228706053124 +HOCl -534.530816107002 +H -0.4992784 +Li2 -14.90139300478348 +LiF -106.7521501614273 +LiH -8.014723932016945 +Li -7.432637527137972 +N2H4 -111.5706968147662 +N2 -109.277398933453 +NH2 -55.73309955953641 +NH3 -56.40292567837424 +NH -54.68547507878302 +NO -129.1681179326039 +N -54.47836087700479 +Na2 -323.7337828624877 +NaCl -621.1854410556728 +Na -161.8542094300963 +O2 -149.9891575444194 +OH {}[[1,1]] +O -74.90997155566097 +P2 -681.7094138306169 +PH2 -341.6434392005393 +PH3 -342.63860411105 +P -340.7916525390768 +S2 -794.939440750407 +SO2 -547.6292901265276 +SO -472.6653252422812 +S -397.6008807048317 +Si2H6 -580.9039036716997 +Si2 -577.9289836514025 +SiH2_1A1 -290.1379820766024 +SiH2_3B1 -290.1083685085579 +SiH3 -290.7483059286592 +SiH4 -291.3933456158419 +SiO -364.0832641980149 +Si -288.9155096541949 \ No newline at end of file diff --git a/Data/Bk4-cc-pVDZ/H2CO_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/H2CO_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..76ebe03 --- /dev/null +++ b/Data/Bk4-cc-pVDZ/H2CO_Bk4-cc-pVDZ.dat @@ -0,0 +1,2 @@ +-113.5801367855701 +-113.5801367855701 diff --git a/Data/Bk4-cc-pVDZ/H2O2_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/H2O2_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..885f8e3 --- /dev/null +++ b/Data/Bk4-cc-pVDZ/H2O2_Bk4-cc-pVDZ.dat @@ -0,0 +1,2 @@ +-150.4686069791215 +-150.4686069791215 diff --git a/Data/Bk4-cc-pVDZ/H2O_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/H2O_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..d3f586d --- /dev/null +++ b/Data/Bk4-cc-pVDZ/H2O_Bk4-cc-pVDZ.dat @@ -0,0 +1,2 @@ +-75.14580190076751 +-75.14580190076751 diff --git a/Data/Bk4-cc-pVDZ/H2S_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/H2S_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..4204266 --- /dev/null +++ b/Data/Bk4-cc-pVDZ/H2S_Bk4-cc-pVDZ.dat @@ -0,0 +1,2 @@ +-398.8653550166674 +-398.8653550166674 diff --git a/Data/Bk4-cc-pVDZ/H3COH_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/H3COH_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..011e505 --- /dev/null +++ b/Data/Bk4-cc-pVDZ/H3COH_Bk4-cc-pVDZ.dat @@ -0,0 +1,2 @@ +-114.4382922237069 +-114.4382922237069 diff --git a/Data/Bk4-cc-pVDZ/H3CSH_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/H3CSH_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..37edde9 --- /dev/null +++ b/Data/Bk4-cc-pVDZ/H3CSH_Bk4-cc-pVDZ.dat @@ -0,0 +1,2 @@ +-437.2985390430724 +-437.2985390430724 diff --git a/Data/Bk4-cc-pVDZ/HCN_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/HCN_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..50f68bd --- /dev/null +++ b/Data/Bk4-cc-pVDZ/HCN_Bk4-cc-pVDZ.dat @@ -0,0 +1 @@ +-93.17125429888580 diff --git a/Data/Bk4-cc-pVDZ/HCO_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/HCO_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..f4c2926 --- /dev/null +++ b/Data/Bk4-cc-pVDZ/HCO_Bk4-cc-pVDZ.dat @@ -0,0 +1,2 @@ +-113.5781555624843 +-113.5781555624843 diff --git a/Data/Bk4-cc-pVDZ/HCl_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/HCl_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..cf75bd3 --- /dev/null +++ b/Data/Bk4-cc-pVDZ/HCl_Bk4-cc-pVDZ.dat @@ -0,0 +1,2 @@ +-459.4643275125530 +-459.4643275125530 diff --git a/Data/Bk4-cc-pVDZ/HF_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/HF_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..ee9f73b --- /dev/null +++ b/Data/Bk4-cc-pVDZ/HF_Bk4-cc-pVDZ.dat @@ -0,0 +1,2 @@ +-100.2287060531240 +-100.2287060531240 diff --git a/Data/Bk4-cc-pVDZ/HOCl_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/HOCl_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..e971cc4 --- /dev/null +++ b/Data/Bk4-cc-pVDZ/HOCl_Bk4-cc-pVDZ.dat @@ -0,0 +1,2 @@ +-534.5308161070020 +-534.5308161070020 diff --git a/Data/Bk4-cc-pVDZ/H_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/H_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..fbc0a89 --- /dev/null +++ b/Data/Bk4-cc-pVDZ/H_Bk4-cc-pVDZ.dat @@ -0,0 +1 @@ + -0.49927840 diff --git a/Data/Bk4-cc-pVDZ/Li2_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/Li2_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..f87dec1 --- /dev/null +++ b/Data/Bk4-cc-pVDZ/Li2_Bk4-cc-pVDZ.dat @@ -0,0 +1,2 @@ +-14.90139300478348 +-14.90139300478348 diff --git a/Data/Bk4-cc-pVDZ/LiF_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/LiF_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..3fd6ca5 --- /dev/null +++ b/Data/Bk4-cc-pVDZ/LiF_Bk4-cc-pVDZ.dat @@ -0,0 +1,2 @@ +-106.7521501614273 +-106.7521501614273 diff --git a/Data/Bk4-cc-pVDZ/LiH_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/LiH_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..35517d1 --- /dev/null +++ b/Data/Bk4-cc-pVDZ/LiH_Bk4-cc-pVDZ.dat @@ -0,0 +1,2 @@ +-8.014723932016945 +-8.014723932016945 diff --git a/Data/Bk4-cc-pVDZ/Li_Bk4-cc-pVDZ.dat b/Data/Bk4-cc-pVDZ/Li_Bk4-cc-pVDZ.dat new file mode 100644 index 0000000..91d2aeb --- /dev/null +++ b/Data/Bk4-cc-pVDZ/Li_Bk4-cc-pVDZ.dat @@ -0,0 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--git a/Data/CIPSI4-cc-pVDZ/CH3Cl_CIPSI4-cc-pVDZ.dat b/Data/CIPSI4-cc-pVDZ/CH3Cl_CIPSI4-cc-pVDZ.dat new file mode 100644 index 0000000..74619ab --- /dev/null +++ b/Data/CIPSI4-cc-pVDZ/CH3Cl_CIPSI4-cc-pVDZ.dat @@ -0,0 +1,44 @@ + 1 +14 + 1 + 2 + 4 + 7 + 16 + 34 + 81 + 159 + 331 + 673 + 1397 + 2775 + 5422 + 10591 +-499.11515602 +-499.13012807 +-499.13954180 +-499.14671196 +-499.15645938 +-499.17190340 +-499.19548973 +-499.22485201 +-499.25847975 +-499.29479488 +-499.32901597 +-499.35806865 +-499.38116862 +-499.39783510 +-499.51048851 +-499.49673540 +-499.49177155 +-499.48854203 +-499.48416778 +-499.47614773 +-499.46506664 +-499.45492437 +-499.44736875 +-499.44237039 +-499.44010653 +-499.43969751 +-499.43991467 +-499.44012141 diff --git a/Data/CIPSI4-cc-pVDZ/CH3_CIPSI4-cc-pVDZ.dat b/Data/CIPSI4-cc-pVDZ/CH3_CIPSI4-cc-pVDZ.dat new file mode 100644 index 0000000..300d6ff --- /dev/null +++ b/Data/CIPSI4-cc-pVDZ/CH3_CIPSI4-cc-pVDZ.dat @@ -0,0 +1,35 @@ + 1 +11 + 1 + 2 + 6 + 27 + 58 + 136 + 304 + 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a/Data/avdz-bfd/CH2_3B1_avdz-bfd.dat b/Data/avdz-bfd/CH2_3B1_avdz-bfd.dat new file mode 100644 index 0000000..ba486d6 --- /dev/null +++ b/Data/avdz-bfd/CH2_3B1_avdz-bfd.dat @@ -0,0 +1,44 @@ + 1 +14 + 1 + 2 + 4 + 27 + 57 + 142 + 363 + 879 + 2141 + 6076 + 16587 + 46360 + 126984 + 311705 +-6.57213508 +-6.57918347 +-6.58725989 +-6.60818705 +-6.63361187 +-6.65703805 +-6.67773556 +-6.68868204 +-6.69375719 +-6.69666940 +-6.69820754 +-6.69884124 +-6.69905291 +-6.69909954 +-6.73093715 +-6.72748596 +-6.72673541 +-6.71605960 +-6.70796809 +-6.70367682 +-6.70133799 +-6.69994789 +-6.69935767 +-6.69924641 +-6.69921659 +-6.69920288 +-6.69920396 +-6.69920627 diff --git a/Data/avdz-bfd/CH3Cl_avdz-bfd.dat b/Data/avdz-bfd/CH3Cl_avdz-bfd.dat new file mode 100644 index 0000000..7dbbc45 --- /dev/null +++ b/Data/avdz-bfd/CH3Cl_avdz-bfd.dat @@ -0,0 +1,62 @@ + 1 +20 + 1 + 2 + 4 + 11 + 25 + 54 + 102 + 223 + 469 + 955 + 1831 + 3763 + 7423 + 15646 + 34959 + 94470 + 283831 + 911650 + 2948348 + 9727235 +-22.04249339 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a/Data/avdz-bfd/H2O_avdz-bfd.dat b/Data/avdz-bfd/H2O_avdz-bfd.dat new file mode 100644 index 0000000..0afcf5c --- /dev/null +++ b/Data/avdz-bfd/H2O_avdz-bfd.dat @@ -0,0 +1,53 @@ + 1 +17 + 1 + 2 + 4 + 16 + 32 + 62 + 113 + 207 + 371 + 693 + 1463 + 3316 + 6984 + 15583 + 34915 + 75494 + 152100 +-16.95221810 +-16.96552243 +-16.98835304 +-17.01869129 +-17.04555245 +-17.07038903 +-17.08715291 +-17.09905422 +-17.10673043 +-17.11071142 +-17.11374319 +-17.11636188 +-17.11794083 +-17.11866809 +-17.11904310 +-17.11919846 +-17.11924120 +-17.20163651 +-17.18958233 +-17.16919399 +-17.15315823 +-17.14210570 +-17.13118787 +-17.12536749 +-17.12255981 +-17.12092079 +-17.12032575 +-17.11998804 +-17.11965169 +-17.11958044 +-17.11954158 +-17.11953415 +-17.11953992 +-17.11953686 diff --git a/Data/avdz-bfd/H2S_avdz-bfd.dat b/Data/avdz-bfd/H2S_avdz-bfd.dat new file mode 100644 index 0000000..33ad1c6 --- /dev/null +++ b/Data/avdz-bfd/H2S_avdz-bfd.dat @@ -0,0 +1,53 @@ + 1 +17 + 1 + 2 + 4 + 12 + 27 + 55 + 99 + 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b/Data/avdz-bfd/HF_avdz-bfd.dat @@ -0,0 +1,53 @@ + 1 +17 + 1 + 2 + 4 + 16 + 31 + 55 + 97 + 177 + 322 + 587 + 1106 + 2375 + 4735 + 10139 + 22706 + 47172 + 94512 +-24.58858871 +-24.60724961 +-24.62953898 +-24.66161594 +-24.69043289 +-24.71448914 +-24.72976763 +-24.74077304 +-24.74904988 +-24.75313685 +-24.75523153 +-24.75723001 +-24.75862769 +-24.75936274 +-24.75971988 +-24.75986768 +-24.75992019 +-24.83990022 +-24.82498040 +-24.80795611 +-24.79277849 +-24.78303142 +-24.77203989 +-24.76682368 +-24.76341431 +-24.76142071 +-24.76058743 +-24.76042688 +-24.76026277 +-24.76023272 +-24.76017808 +-24.76017578 +-24.76018068 +-24.76018508 diff --git a/Data/avdz-bfd/HOCl_avdz-bfd.dat b/Data/avdz-bfd/HOCl_avdz-bfd.dat new file mode 100644 index 0000000..2527391 --- /dev/null +++ b/Data/avdz-bfd/HOCl_avdz-bfd.dat @@ -0,0 +1,62 @@ + 1 +20 + 1 + 2 + 4 + 11 + 20 + 41 + 80 + 154 + 326 + 656 + 1266 + 2414 + 4973 + 10525 + 23906 + 62098 + 174206 + 496899 + 1439252 + 4217996 +-31.07231017 +-31.09995527 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diff --git a/Data/avdz-bfd/LiH_avdz-bfd.dat b/Data/avdz-bfd/LiH_avdz-bfd.dat new file mode 100644 index 0000000..39a1c42 --- /dev/null +++ b/Data/avdz-bfd/LiH_avdz-bfd.dat @@ -0,0 +1,29 @@ + 1 +9 + 1 + 2 + 4 + 7 + 11 + 18 + 28 + 44 + 68 +-0.74976719 +-0.76577325 +-0.77670937 +-0.78204368 +-0.78282748 +-0.78286712 +-0.78286797 +-0.78289453 +-0.78289493 +-0.79595114 +-0.78804878 +-0.78446115 +-0.78308189 +-0.78290647 +-0.78289800 +-0.78289626 +-0.78289556 +-0.78289558 diff --git a/Data/avdz-bfd/Li_avdz-bfd.dat b/Data/avdz-bfd/Li_avdz-bfd.dat new file mode 100644 index 0000000..1e00e0f --- /dev/null +++ b/Data/avdz-bfd/Li_avdz-bfd.dat @@ -0,0 +1,8 @@ + 1 +2 + 1 + 1 +-0.19572681 +-0.19572681 +-0.19572681 +-0.19572681 diff --git a/Data/avdz-bfd/N2H4_avdz-bfd.dat b/Data/avdz-bfd/N2H4_avdz-bfd.dat new file mode 100644 index 0000000..8876748 --- /dev/null +++ b/Data/avdz-bfd/N2H4_avdz-bfd.dat @@ -0,0 +1,59 @@ + 1 +19 + 1 + 2 + 9 + 14 + 33 + 72 + 131 + 259 + 558 + 1163 + 2280 + 4415 + 9102 + 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--git a/Data/cc-pVDZ/Si_cc-pVDZ.dat b/Data/cc-pVDZ/Si_cc-pVDZ.dat new file mode 100644 index 0000000..2ea0325 --- /dev/null +++ b/Data/cc-pVDZ/Si_cc-pVDZ.dat @@ -0,0 +1,29 @@ + 1 +9 + 1 + 2 + 10 + 21 + 38 + 79 + 149 + 302 + 552 +-288.84592414 +-288.85947945 +-288.87331081 +-288.89667157 +-288.90895781 +-288.91379625 +-288.91493291 +-288.91543440 +-288.91549542 +-288.93009416 +-288.92526972 +-288.92193612 +-288.91632912 +-288.91563804 +-288.91558447 +-288.91553068 +-288.91550903 +-288.91550931 diff --git a/Data/cc-pVDZ/mol.list b/Data/cc-pVDZ/mol.list new file mode 100644 index 0000000..71d7969 --- /dev/null +++ b/Data/cc-pVDZ/mol.list @@ -0,0 +1,67 @@ +BeH +Be +C2H2 +C2H4 +C2H6 +CH2_1A1 +CH2_3B1 +CH3Cl +CH3 +CH4 +CH +CN +CO2 +CO +CS +C +Cl2 +ClF +ClO +Cl +F2 +F +H2CO +H2O2 +H2O +H2S +H3COH +H3CSH +HCN +HCO +HCl +HF +HOCl +H +Li2 +LiF +LiH +Li +N2H4 +N2 +NH2 +NH3 +NH +NO +N +Na2 +NaCl +Na +O2 +OH +O +P2 +PH2 +PH3 +P +S2 +SO2 +SO +S +Si2H6 +Si2 +SiH2_1A1 +SiH2_3B1 +SiH3 +SiH4 +SiO +Si 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-129.71851403 +N -54.51468703 +Na2 -323.76912633 +NaCl -621.69126301 +Na -161.86983034 +O2 -150.13064236 +OH -75.63813567 +O -74.97407535 +P2 -681.81351504 +PH2 -342.05778624 +PH3 -342.69359077 +P -340.82179911 +S2 -795.46379099 +SO2 -547.97252336 +SO -472.81122658 +S -397.65413283 +Si2H6 -581.69750121 +Si2 -577.97843816 +SiH2_1A1 -290.17162784 +SiH2_3B1 -290.13965157 +SiH3 -290.78701541 +SiH4 -291.43818631 +SiO -364.19634869 +Si -288.93386799 \ No newline at end of file diff --git a/Data/cc-pVTZ/H2CO_cc-pVTZ.dat b/Data/cc-pVTZ/H2CO_cc-pVTZ.dat new file mode 100644 index 0000000..50abcaa --- /dev/null +++ b/Data/cc-pVTZ/H2CO_cc-pVTZ.dat @@ -0,0 +1,59 @@ + 1 +19 + 1 + 2 + 9 + 18 + 34 + 75 + 158 + 355 + 727 + 1468 + 3036 + 6338 + 13247 + 28851 + 73189 + 214275 + 679065 + 2284046 + 7895797 +-113.90815965 +-113.94441827 +-113.97040578 +-113.98814341 +-114.00632718 +-114.03370999 +-114.06699404 +-114.11187951 +-114.15351568 +-114.19196967 +-114.22683141 +-114.25540633 +-114.27708407 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b/Data/cc-pVTZ/S2_cc-pVTZ.dat new file mode 100644 index 0000000..8d8d959 --- /dev/null +++ b/Data/cc-pVTZ/S2_cc-pVTZ.dat @@ -0,0 +1,44 @@ + 1 +14 + 1 + 2 + 7 + 16 + 59 + 161 + 463 + 1440 + 4443 + 14154 + 50112 + 231086 + 1220201 + 5422224 +-795.08058895 +-795.09663228 +-795.11319074 +-795.12634141 +-795.14882998 +-795.19516658 +-795.24779703 +-795.30036181 +-795.35443707 +-795.39190502 +-795.41364122 +-795.42811535 +-795.44021220 +-795.45028910 +-795.59203494 +-795.55381542 +-795.53416569 +-795.52342198 +-795.50545531 +-795.48228588 +-795.46760638 +-795.45940554 +-795.45635100 +-795.45604213 +-795.45602781 +-795.45628587 +-795.45669470 +-795.45972745 diff --git a/Data/cc-pVTZ/SO2_cc-pVTZ.dat b/Data/cc-pVTZ/SO2_cc-pVTZ.dat new file mode 100644 index 0000000..e90966e --- /dev/null +++ b/Data/cc-pVTZ/SO2_cc-pVTZ.dat @@ -0,0 +1,59 @@ + 1 +19 + 1 + 2 + 9 + 18 + 38 + 90 + 180 + 377 + 786 + 1671 + 3522 + 7430 + 16273 + 34966 + 78273 + 202492 + 645366 + 2392266 + 9441087 +-547.28281465 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b/Data/cc-pVTZ/Si2H6_cc-pVTZ.dat new file mode 100644 index 0000000..1a6a075 --- /dev/null +++ b/Data/cc-pVTZ/Si2H6_cc-pVTZ.dat @@ -0,0 +1,65 @@ + 1 +21 + 1 + 2 + 4 + 7 + 15 + 32 + 55 + 97 + 195 + 402 + 863 + 1775 + 3443 + 6530 + 12574 + 24262 + 48189 + 104293 + 269106 + 871144 + 3030118 +-581.36888093 +-581.37325725 +-581.37901731 +-581.38341231 +-581.38678700 +-581.39387936 +-581.40254189 +-581.41438823 +-581.43185485 +-581.45511556 +-581.48684270 +-581.52656543 +-581.56484595 +-581.59837094 +-581.62081615 +-581.63543235 +-581.64485348 +-581.65210629 +-581.65851476 +-581.66546504 +-581.67334832 +-581.73668807 +-581.73331036 +-581.73027047 +-581.72847774 +-581.72728433 +-581.72348171 +-581.72212149 +-581.71863404 +-581.71353471 +-581.70914534 +-581.70368321 +-581.69843207 +-581.69567349 +-581.69303341 +-581.69192082 +-581.69121639 +-581.69080599 +-581.69103340 +-581.69172175 +-581.69273241 +-581.69390589 diff --git a/Data/cc-pVTZ/Si2_cc-pVTZ.dat b/Data/cc-pVTZ/Si2_cc-pVTZ.dat new file mode 100644 index 0000000..134076d --- /dev/null +++ b/Data/cc-pVTZ/Si2_cc-pVTZ.dat @@ -0,0 +1,47 @@ + 1 +15 + 1 + 2 + 7 + 17 + 51 + 162 + 459 + 1254 + 3734 + 12305 + 44335 + 168156 + 659805 + 2615632 + 10129926 +-577.74504477 +-577.76740186 +-577.78413399 +-577.80211877 +-577.82744596 +-577.86458719 +-577.89704225 +-577.92291200 +-577.94307250 +-577.95702190 +-577.96625666 +-577.97238638 +-577.97584937 +-577.97748868 +-577.97808667 +-578.08750984 +-578.04289955 +-578.01876582 +-578.01138676 +-577.99623033 +-577.98652532 +-577.98243747 +-577.97966029 +-577.97860123 +-577.97817101 +-577.97828275 +-577.97837672 +-577.97843572 +-577.97843049 +-577.97843532 diff --git a/Data/cc-pVTZ/SiH2_1A1_cc-pVTZ.dat b/Data/cc-pVTZ/SiH2_1A1_cc-pVTZ.dat new file mode 100644 index 0000000..3ad8c72 --- /dev/null +++ b/Data/cc-pVTZ/SiH2_1A1_cc-pVTZ.dat @@ -0,0 +1,65 @@ + 1 +21 + 1 + 2 + 4 + 7 + 15 + 29 + 59 + 112 + 215 + 389 + 701 + 1302 + 2522 + 5110 + 10843 + 23572 + 52188 + 119084 + 273813 + 621415 + 1289817 +-290.02909617 +-290.04960313 +-290.05886452 +-290.06632654 +-290.07481897 +-290.08697936 +-290.10124810 +-290.11811072 +-290.13307774 +-290.14519530 +-290.15334330 +-290.15871369 +-290.16251381 +-290.16546639 +-290.16783946 +-290.16945095 +-290.17045497 +-290.17100652 +-290.17128223 +-290.17140812 +-290.17145269 +-290.21017478 +-290.19357904 +-290.19118977 +-290.19001883 +-290.18790783 +-290.18344793 +-290.18091962 +-290.17879244 +-290.17598901 +-290.17397215 +-290.17281477 +-290.17214924 +-290.17188048 +-290.17176596 +-290.17170363 +-290.17167592 +-290.17166041 +-290.17164409 +-290.17163733 +-290.17164544 +-290.17164187 diff --git a/Data/cc-pVTZ/SiH2_3B1_cc-pVTZ.dat b/Data/cc-pVTZ/SiH2_3B1_cc-pVTZ.dat new file mode 100644 index 0000000..9c18429 --- /dev/null +++ b/Data/cc-pVTZ/SiH2_3B1_cc-pVTZ.dat @@ -0,0 +1,50 @@ + 1 +16 + 1 + 2 + 7 + 14 + 45 + 122 + 308 + 729 + 1820 + 4785 + 13259 + 36988 + 107401 + 318469 + 904739 + 2304329 +-290.01943406 +-290.02476679 +-290.03153446 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@@ -0,0 +1,67 @@ +BeH +Be +C2H2 +C2H4 +C2H6 +CH2_1A1 +CH2_3B1 +CH3Cl +CH3 +CH4 +CH +CN +CO2 +CO +CS +C +Cl2 +ClF +ClO +Cl +F2 +F +H2CO +H2O2 +H2O +H2S +H3COH +H3CSH +HCN +HCO +HCl +HF +HOCl +H +Li2 +LiF +LiH +Li +N2H4 +N2 +NH2 +NH3 +NH +NO +N +Na2 +NaCl +Na +O2 +OH +O +P2 +PH2 +PH3 +P +S2 +SO2 +SO +S +Si2H6 +Si2 +SiH2_1A1 +SiH2_3B1 +SiH3 +SiH4 +SiO +Si diff --git a/Data/mol.list b/Data/mol.list new file mode 100644 index 0000000..62fae2f --- /dev/null +++ b/Data/mol.list @@ -0,0 +1,61 @@ +BeH +Be +C2H2 +C2H4 +C2H6 +CH2_1A1 +CH2_3B1 +CH3Cl +CH3 +CH4 +CH +CN +CO2 +CO +CS +C +Cl2 +ClF +ClO +Cl +F2 +F +H2CO +H2O2 +H2O +H2S +H3COH +H3CSH +HCN +HCO +HCl +HF +HOCl +H +Li2 +LiF +LiH +Li +N2H4 +N2 +NH2 +NH3 +NH +NO +N +Na2 +NaCl +Na +O2 +OH +O +P2 +PH2 +PH3 +P +S2 +SO2 +SO +S +Si2H6 +Si2 diff --git a/Data/rename.sh b/Data/rename.sh new file mode 100755 index 0000000..08f9690 --- /dev/null +++ b/Data/rename.sh @@ -0,0 +1,16 @@ +#!/bin/bash + +set -e + +if [ $# != 1 ] +then + echo "One argument required [OUTPUT] !!" +fi + +if [ $# = 1 ] +then + + OUTPUT=$1 + for i in *.dat ; do MOL=${i%_*} ; mv $i ${MOL}_${OUTPUT}.dat ; done + +fi diff --git a/Data/vdz-bfd/BeH_vdz-bfd.dat b/Data/vdz-bfd/BeH_vdz-bfd.dat new file mode 100644 index 0000000..6008222 --- /dev/null +++ b/Data/vdz-bfd/BeH_vdz-bfd.dat @@ -0,0 +1,35 @@ + 1 +11 + 1 + 2 + 4 + 9 + 18 + 30 + 58 + 104 + 187 + 326 + 570 +-1.51363084 +-1.52139685 +-1.53024448 +-1.53858256 +-1.54510404 +-1.55038152 +-1.55188147 +-1.55310417 +-1.55354072 +-1.55364220 +-1.55366845 +-1.56432495 +-1.56181443 +-1.55894803 +-1.55570078 +-1.55466235 +-1.55362743 +-1.55366286 +-1.55364527 +-1.55367274 +-1.55367813 +-1.55368025 diff --git a/Data/vdz-bfd/Be_vdz-bfd.dat b/Data/vdz-bfd/Be_vdz-bfd.dat new file mode 100644 index 0000000..7465580 --- /dev/null +++ b/Data/vdz-bfd/Be_vdz-bfd.dat @@ -0,0 +1,20 @@ + 1 +6 + 1 + 2 + 4 + 7 + 11 + 17 +-0.95676384 +-0.97338405 +-0.99935122 +-1.00015510 +-1.00051454 +-1.00052493 +-1.01620458 +-1.00723900 +-1.00052970 +-1.00052547 +-1.00052504 +-1.00052493 diff --git a/Data/vdz-bfd/C2H2_vdz-bfd.dat b/Data/vdz-bfd/C2H2_vdz-bfd.dat new file mode 100644 index 0000000..815cc52 --- /dev/null +++ b/Data/vdz-bfd/C2H2_vdz-bfd.dat @@ -0,0 +1,62 @@ + 1 +20 + 1 + 2 + 9 + 22 + 46 + 82 + 166 + 348 + 685 + 1241 + 2653 + 5787 + 14513 + 41721 + 123285 + 370410 + 1074945 + 2940992 + 7094790 + 20550331 +-12.11895323 +-12.14298708 +-12.18600830 +-12.20588053 +-12.23140884 +-12.25634851 +-12.28473976 +-12.31150618 +-12.33938014 +-12.35924474 +-12.37482214 +-12.38489560 +-12.39147718 +-12.39646558 +-12.40047782 +-12.40326216 +-12.40482896 +-12.40544106 +-12.40561583 +-12.40561888 +-12.51779920 +-12.47424901 +-12.44147104 +-12.43591187 +-12.42475242 +-12.41925280 +-12.41299111 +-12.41111008 +-12.40818395 +-12.40763732 +-12.40698387 +-12.40665424 +-12.40647313 +-12.40636537 +-12.40632549 +-12.40632292 +-12.40634538 +-12.40633373 +-12.40634302 +-12.40633647 diff --git a/Data/vdz-bfd/C2H4_vdz-bfd.dat b/Data/vdz-bfd/C2H4_vdz-bfd.dat new file mode 100644 index 0000000..660083a --- /dev/null +++ b/Data/vdz-bfd/C2H4_vdz-bfd.dat @@ -0,0 +1,59 @@ + 1 +19 + 1 + 2 + 8 + 17 + 34 + 75 + 156 + 340 + 705 + 1430 + 2813 + 5651 + 13726 + 40202 + 134816 + 452035 + 1468446 + 4597495 + 13046003 +-13.33633126 +-13.36530120 +-13.37522061 +-13.38864485 +-13.40672735 +-13.43405343 +-13.46688163 +-13.50766522 +-13.54609505 +-13.57853292 +-13.60376650 +-13.61925990 +-13.62828937 +-13.63465069 +-13.64056253 +-13.64599257 +-13.64993493 +-13.65202823 +-13.65274480 +-13.73803184 +-13.70711835 +-13.69773781 +-13.69198630 +-13.68398262 +-13.67329490 +-13.66434078 +-13.65817006 +-13.65555496 +-13.65403984 +-13.65411140 +-13.65403159 +-13.65392508 +-13.65390980 +-13.65398360 +-13.65413296 +-13.65425803 +-13.65431905 +-13.65432814 diff --git a/Data/vdz-bfd/C2H6_vdz-bfd.dat b/Data/vdz-bfd/C2H6_vdz-bfd.dat new file mode 100644 index 0000000..134e2e5 --- /dev/null +++ b/Data/vdz-bfd/C2H6_vdz-bfd.dat @@ -0,0 +1,62 @@ 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b/Data/vdz-bfd/CO2_vdz-bfd.dat new file mode 100644 index 0000000..44dc855 --- /dev/null +++ b/Data/vdz-bfd/CO2_vdz-bfd.dat @@ -0,0 +1,56 @@ + 1 +18 + 1 + 2 + 9 + 18 + 49 + 90 + 197 + 456 + 965 + 2027 + 4343 + 9601 + 27818 + 92259 + 333369 + 1283112 + 4745787 + 16786277 +-37.12172490 +-37.13852726 +-37.17710141 +-37.20390498 +-37.24842060 +-37.29361861 +-37.33437276 +-37.38841316 +-37.44964657 +-37.50852741 +-37.54944524 +-37.57147651 +-37.58462678 +-37.59589546 +-37.60625178 +-37.61544387 +-37.62207697 +-37.62527043 +-37.81692538 +-37.78615259 +-37.74032175 +-37.71888521 +-37.69456903 +-37.66265189 +-37.64981230 +-37.63795400 +-37.63109798 +-37.62597410 +-37.62645503 +-37.62714730 +-37.62769607 +-37.62784412 +-37.62788487 +-37.62812485 +-37.62840716 +-37.62853480 diff --git a/Data/vdz-bfd/CO_vdz-bfd.dat b/Data/vdz-bfd/CO_vdz-bfd.dat new file mode 100644 index 0000000..5a0cb22 --- /dev/null +++ b/Data/vdz-bfd/CO_vdz-bfd.dat @@ -0,0 +1,59 @@ + 1 +19 + 1 + 2 + 9 + 18 + 35 + 70 + 146 + 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a/Data/vdz-bfd/Cl2_vdz-bfd.dat b/Data/vdz-bfd/Cl2_vdz-bfd.dat new file mode 100644 index 0000000..19b90b9 --- /dev/null +++ b/Data/vdz-bfd/Cl2_vdz-bfd.dat @@ -0,0 +1,59 @@ + 1 +19 + 1 + 2 + 8 + 22 + 46 + 107 + 220 + 473 + 909 + 1898 + 3674 + 8261 + 27632 + 103196 + 380985 + 1297240 + 3455313 + 6092134 + 18502256 +-29.50452856 +-29.52574898 +-29.53355749 +-29.54752358 +-29.56495025 +-29.59291484 +-29.63211432 +-29.67773343 +-29.72203199 +-29.75893572 +-29.77945634 +-29.78697071 +-29.79180182 +-29.79745863 +-29.80390992 +-29.80923524 +-29.81128627 +-29.81149993 +-29.81150557 +-29.87829438 +-29.85454233 +-29.85494937 +-29.84702120 +-29.83880479 +-29.82652193 +-29.81744234 +-29.80994414 +-29.81079813 +-29.81165111 +-29.81256529 +-29.81270244 +-29.81255996 +-29.81257540 +-29.81274005 +-29.81302681 +-29.81313651 +-29.81313419 +-29.81313307 diff --git a/Data/vdz-bfd/ClF_vdz-bfd.dat b/Data/vdz-bfd/ClF_vdz-bfd.dat new file mode 100644 index 0000000..73c3529 --- /dev/null +++ b/Data/vdz-bfd/ClF_vdz-bfd.dat @@ -0,0 +1,62 @@ + 1 +20 + 1 + 2 + 8 + 13 + 32 + 70 + 142 + 298 + 585 + 1172 + 2256 + 4542 + 10876 + 30850 + 99681 + 322461 + 1027322 + 2996827 + 7337405 + 15074819 +-38.67987999 +-38.71465919 +-38.72733932 +-38.74449227 +-38.76944433 +-38.80747261 +-38.84590556 +-38.89223020 +-38.93114211 +-38.96435048 +-38.98848418 +-39.00294757 +-39.01149807 +-39.01767516 +-39.02326459 +-39.02803752 +-39.03119367 +-39.03259223 +-39.03290958 +-39.03293730 +-39.13239905 +-39.09699890 +-39.08887343 +-39.08041384 +-39.06430818 +-39.05319995 +-39.04971363 +-39.04243780 +-39.03846663 +-39.03470285 +-39.03451975 +-39.03423814 +-39.03410485 +-39.03406397 +-39.03405883 +-39.03406973 +-39.03411331 +-39.03412240 +-39.03413220 +-39.03413911 diff --git a/Data/vdz-bfd/ClO_vdz-bfd.dat b/Data/vdz-bfd/ClO_vdz-bfd.dat new file mode 100644 index 0000000..c20306d --- /dev/null +++ b/Data/vdz-bfd/ClO_vdz-bfd.dat @@ -0,0 +1,53 @@ + 1 +17 + 1 + 2 + 5 + 10 + 34 + 71 + 192 + 512 + 1232 + 3123 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--git a/Data/vdz-bfd/F_vdz-bfd.dat b/Data/vdz-bfd/F_vdz-bfd.dat new file mode 100644 index 0000000..30433ed --- /dev/null +++ b/Data/vdz-bfd/F_vdz-bfd.dat @@ -0,0 +1,35 @@ + 1 +11 + 1 + 2 + 6 + 22 + 60 + 119 + 314 + 738 + 2176 + 6335 + 13796 +-23.93694754 +-23.94666199 +-23.96509713 +-23.99397070 +-24.03489559 +-24.06790730 +-24.08600017 +-24.09086786 +-24.09190184 +-24.09247456 +-24.09255605 +-24.11845871 +-24.11420880 +-24.10648879 +-24.10034814 +-24.09586716 +-24.09321851 +-24.09301697 +-24.09282172 +-24.09274342 +-24.09272375 +-24.09272264 diff --git a/Data/vdz-bfd/H2CO_vdz-bfd.dat b/Data/vdz-bfd/H2CO_vdz-bfd.dat new file mode 100644 index 0000000..9906daf --- /dev/null +++ b/Data/vdz-bfd/H2CO_vdz-bfd.dat @@ -0,0 +1,59 @@ + 1 +19 + 1 + 2 + 9 + 18 + 41 + 86 + 186 + 388 + 805 + 1622 + 3165 + 6679 + 15668 + 45190 + 149863 + 502105 + 1617293 + 4872330 + 12470700 +-22.43995788 +-22.47664062 +-22.49586390 +-22.51548124 +-22.53875666 +-22.56464869 +-22.60114674 +-22.64067738 +-22.67958018 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b/Data/vdz-bfd/H3COH_vdz-bfd.dat @@ -0,0 +1,65 @@ + 1 +21 + 1 + 2 + 4 + 8 + 21 + 44 + 92 + 187 + 411 + 803 + 1637 + 3201 + 6344 + 12893 + 27362 + 68943 + 213179 + 725332 + 2522338 + 8586824 + 17208788 +-23.61678854 +-23.63472356 +-23.64601658 +-23.65860533 +-23.67659025 +-23.69590571 +-23.72329043 +-23.75731581 +-23.79208676 +-23.82771786 +-23.86342072 +-23.89563385 +-23.92232379 +-23.94263919 +-23.95571485 +-23.96389486 +-23.97033344 +-23.97646489 +-23.98207907 +-23.98630133 +-23.98790550 +-24.09346633 +-24.07506160 +-24.06885058 +-24.06005360 +-24.04511820 +-24.03548973 +-24.02460266 +-24.01132180 +-24.00074327 +-23.99542358 +-23.99097411 +-23.98987759 +-23.99005898 +-23.99056443 +-23.99087749 +-23.99088825 +-23.99078310 +-23.99084582 +-23.99097065 +-23.99113312 +-23.99120111 diff --git a/Data/vdz-bfd/H3CSH_vdz-bfd.dat b/Data/vdz-bfd/H3CSH_vdz-bfd.dat new file mode 100644 index 0000000..0cacbf9 --- /dev/null +++ b/Data/vdz-bfd/H3CSH_vdz-bfd.dat @@ -0,0 +1,65 @@ + 1 +21 + 1 + 2 + 4 + 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/dev/null +++ b/Data/vdz-bfd/HOCl_vdz-bfd.dat @@ -0,0 +1,65 @@ + 1 +21 + 1 + 2 + 4 + 7 + 15 + 29 + 62 + 130 + 260 + 570 + 1161 + 2376 + 4714 + 9282 + 21543 + 63220 + 211134 + 753872 + 2589245 + 8107210 + 16387201 +-31.06156579 +-31.09312961 +-31.10161376 +-31.11452618 +-31.12559786 +-31.14249505 +-31.16668014 +-31.19700540 +-31.22858203 +-31.26853997 +-31.31005904 +-31.34529047 +-31.37071366 +-31.38700540 +-31.39641249 +-31.40286728 +-31.40891109 +-31.41474665 +-31.41934345 +-31.42179972 +-31.42241809 +-31.52699518 +-31.48404479 +-31.48661113 +-31.47653461 +-31.47227358 +-31.46109666 +-31.44881629 +-31.44109112 +-31.43570142 +-31.42955962 +-31.42551097 +-31.42358645 +-31.42357791 +-31.42367059 +-31.42362532 +-31.42357591 +-31.42363486 +-31.42371389 +-31.42383102 +-31.42391076 +-31.42395463 diff --git a/Data/vdz-bfd/H_vdz-bfd.dat b/Data/vdz-bfd/H_vdz-bfd.dat new file mode 100644 index 0000000..118be03 --- /dev/null +++ b/Data/vdz-bfd/H_vdz-bfd.dat @@ -0,0 +1,8 @@ + 1 +2 + 1 + 1 +-0.49904523 +-0.49904523 +-0.49904523 +-0.49904523 diff --git a/Data/vdz-bfd/Li2_vdz-bfd.dat b/Data/vdz-bfd/Li2_vdz-bfd.dat new file mode 100644 index 0000000..36efde3 --- /dev/null +++ b/Data/vdz-bfd/Li2_vdz-bfd.dat @@ -0,0 +1,23 @@ + 1 +7 + 1 + 2 + 4 + 7 + 11 + 17 + 27 +-0.39870285 +-0.41077780 +-0.42513459 +-0.42875048 +-0.42896519 +-0.42904760 +-0.42905642 +-0.44466925 +-0.43592831 +-0.42989096 +-0.42910146 +-0.42906248 +-0.42905752 +-0.42905699 diff --git a/Data/vdz-bfd/LiF_vdz-bfd.dat b/Data/vdz-bfd/LiF_vdz-bfd.dat new file mode 100644 index 0000000..f45b37f --- /dev/null +++ b/Data/vdz-bfd/LiF_vdz-bfd.dat @@ -0,0 +1,50 @@ + 1 +16 + 1 + 2 + 8 + 22 + 50 + 88 + 185 + 347 + 718 + 1408 + 3183 + 9037 + 20974 + 50068 + 118237 + 264388 +-24.27018963 +-24.28209623 +-24.30292031 +-24.33483579 +-24.37237421 +-24.41008178 +-24.44777546 +-24.46509286 +-24.47327555 +-24.47674156 +-24.47882632 +-24.48070487 +-24.48201248 +-24.48247861 +-24.48261185 +-24.48265327 +-24.57637269 +-24.56458882 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a/Data/vdz-bfd/Na2_vdz-bfd.dat b/Data/vdz-bfd/Na2_vdz-bfd.dat new file mode 100644 index 0000000..dc8cd14 --- /dev/null +++ b/Data/vdz-bfd/Na2_vdz-bfd.dat @@ -0,0 +1,20 @@ + 1 +6 + 1 + 2 + 4 + 7 + 11 + 17 +-0.35831380 +-0.36704763 +-0.37809552 +-0.38133767 +-0.38148859 +-0.38152844 +-0.39131999 +-0.38605649 +-0.38180784 +-0.38157110 +-0.38154756 +-0.38154103 diff --git a/Data/vdz-bfd/NaCl_vdz-bfd.dat b/Data/vdz-bfd/NaCl_vdz-bfd.dat new file mode 100644 index 0000000..649a2dd --- /dev/null +++ b/Data/vdz-bfd/NaCl_vdz-bfd.dat @@ -0,0 +1,53 @@ + 1 +17 + 1 + 2 + 9 + 14 + 35 + 61 + 137 + 265 + 488 + 938 + 2190 + 5388 + 13658 + 32332 + 76261 + 181882 + 396086 +-15.03015837 +-15.03511172 +-15.05143811 +-15.06821591 +-15.09415802 +-15.11499268 +-15.13798738 +-15.15814250 +-15.17267104 +-15.17681200 +-15.17929002 +-15.18136661 +-15.18312584 +-15.18408291 +-15.18443699 +-15.18453149 +-15.18455021 +-15.23683979 +-15.23293801 +-15.22088733 +-15.21179263 +-15.20035615 +-15.19524313 +-15.19024031 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a/Data/vtz-bfd/HCN_vtz-bfd.dat b/Data/vtz-bfd/HCN_vtz-bfd.dat new file mode 100644 index 0000000..3eb92ac --- /dev/null +++ b/Data/vtz-bfd/HCN_vtz-bfd.dat @@ -0,0 +1,62 @@ + 1 +20 + 1 + 2 + 9 + 19 + 41 + 76 + 151 + 284 + 572 + 1111 + 2203 + 4536 + 9159 + 20732 + 50687 + 134625 + 382483 + 1142055 + 3548909 + 11051648 +-15.81868473 +-15.84648816 +-15.89593879 +-15.91703517 +-15.94005985 +-15.96596134 +-15.99242559 +-16.02573304 +-16.05925078 +-16.08935919 +-16.11555203 +-16.13608739 +-16.15246598 +-16.16482990 +-16.17402325 +-16.18124410 +-16.18686339 +-16.19098774 +-16.19379957 +-16.19544177 +-16.38831339 +-16.33667710 +-16.27951275 +-16.26504328 +-16.25221924 +-16.24176921 +-16.23170644 +-16.22296253 +-16.21361531 +-16.20856836 +-16.20508215 +-16.20196681 +-16.20038684 +-16.19932296 +-16.19853460 +-16.19808309 +-16.19778602 +-16.19760518 +-16.19751050 +-16.19744793 diff --git a/Data/vtz-bfd/HCO_vtz-bfd.dat b/Data/vtz-bfd/HCO_vtz-bfd.dat new file mode 100644 index 0000000..1464879 --- 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a/Data/vtz-bfd/SiH4_vtz-bfd.dat b/Data/vtz-bfd/SiH4_vtz-bfd.dat new file mode 100644 index 0000000..842ac07 --- /dev/null +++ b/Data/vtz-bfd/SiH4_vtz-bfd.dat @@ -0,0 +1,74 @@ + 1 +24 + 1 + 2 + 4 + 7 + 11 + 17 + 35 + 73 + 161 + 306 + 595 + 1096 + 2062 + 3908 + 7463 + 14364 + 30072 + 68442 + 166449 + 427844 + 1120717 + 3008587 + 8137150 + 15425752 +-6.09067307 +-6.09347764 +-6.09789034 +-6.10382212 +-6.10904422 +-6.11462329 +-6.12450768 +-6.13653956 +-6.15492713 +-6.17479264 +-6.19441349 +-6.21282081 +-6.22831322 +-6.24015793 +-6.24826821 +-6.25370325 +-6.25779381 +-6.26121728 +-6.26415407 +-6.26654658 +-6.26821690 +-6.26922937 +-6.26980552 +-6.27001331 +-6.29885839 +-6.29783431 +-6.29615328 +-6.29404353 +-6.29456825 +-6.29526385 +-6.29095082 +-6.28797039 +-6.28389138 +-6.28010181 +-6.27702680 +-6.27460248 +-6.27266093 +-6.27174781 +-6.27110861 +-6.27084179 +-6.27067966 +-6.27064708 +-6.27065499 +-6.27068080 +-6.27066721 +-6.27065253 +-6.27065024 +-6.27064519 diff --git a/Data/vtz-bfd/SiO_vtz-bfd.dat b/Data/vtz-bfd/SiO_vtz-bfd.dat new file mode 100644 index 0000000..ca9d58d --- /dev/null +++ b/Data/vtz-bfd/SiO_vtz-bfd.dat @@ -0,0 +1,62 @@ + 1 +20 + 1 + 2 + 9 + 22 + 38 + 74 + 158 + 338 + 683 + 1394 + 2800 + 5903 + 13169 + 31755 + 87482 + 250073 + 759525 + 2367441 + 7482649 + 18982472 +-19.56620171 +-19.58449815 +-19.62161483 +-19.64289209 +-19.66997801 +-19.70441696 +-19.74437007 +-19.78141918 +-19.81639498 +-19.84755874 +-19.87165580 +-19.88914168 +-19.90206218 +-19.91182846 +-19.91969149 +-19.92601731 +-19.93061983 +-19.93366884 +-19.93539866 +-19.93613004 +-20.17170325 +-20.13142038 +-20.07629556 +-20.05319865 +-20.03323678 +-20.01943861 +-19.99183511 +-19.97040567 +-19.95817094 +-19.94811521 +-19.94369728 +-19.94211729 +-19.94033858 +-19.93953015 +-19.93866325 +-19.93810845 +-19.93778957 +-19.93759066 +-19.93748484 +-19.93745280 diff --git a/Data/vtz-bfd/Si_vtz-bfd.dat b/Data/vtz-bfd/Si_vtz-bfd.dat new file mode 100644 index 0000000..bbf69f2 --- /dev/null +++ b/Data/vtz-bfd/Si_vtz-bfd.dat @@ -0,0 +1,38 @@ + 1 +12 + 1 + 2 + 10 + 21 + 38 + 96 + 216 + 435 + 930 + 1969 + 3850 + 6942 +-3.67795336 +-3.69225488 +-3.70803920 +-3.73439777 +-3.74726957 +-3.75502696 +-3.75965261 +-3.76194898 +-3.76300396 +-3.76346683 +-3.76357566 +-3.76359277 +-3.79094802 +-3.78440333 +-3.77745926 +-3.76726056 +-3.76498658 +-3.76414625 +-3.76380147 +-3.76370229 +-3.76363807 +-3.76362856 +-3.76362732 +-3.76362704 diff --git a/Data/vtz-bfd/mol.list b/Data/vtz-bfd/mol.list new file mode 100644 index 0000000..71d7969 --- /dev/null +++ b/Data/vtz-bfd/mol.list @@ -0,0 +1,67 @@ +BeH +Be +C2H2 +C2H4 +C2H6 +CH2_1A1 +CH2_3B1 +CH3Cl +CH3 +CH4 +CH +CN +CO2 +CO +CS +C +Cl2 +ClF +ClO +Cl +F2 +F +H2CO +H2O2 +H2O +H2S +H3COH +H3CSH +HCN +HCO +HCl +HF +HOCl +H +Li2 +LiF +LiH +Li +N2H4 +N2 +NH2 +NH3 +NH +NO +N +Na2 +NaCl +Na +O2 +OH +O +P2 +PH2 +PH3 +P +S2 +SO2 +SO +S +Si2H6 +Si2 +SiH2_1A1 +SiH2_3B1 +SiH3 +SiH4 +SiO +Si diff --git a/Manuscript/G2-srDFT.tex b/Manuscript/G2-srDFT.tex new file mode 100644 index 0000000..b4b41fa --- /dev/null +++ b/Manuscript/G2-srDFT.tex @@ -0,0 +1,90 @@ +\documentclass[aip,jcp,reprint,noshowkeys]{revtex4-1} +\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,mhchem,longtable} + +\usepackage{mathpazo,libertine} +\usepackage[normalem]{ulem} +\newcommand{\alert}[1]{\textcolor{red}{#1}} +\definecolor{darkgreen}{RGB}{0, 180, 0} +\newcommand{\beurk}[1]{\textcolor{darkgreen}{#1}} +\newcommand{\trash}[1]{\textcolor{red}{\sout{#1}}} + +\usepackage{hyperref} +\hypersetup{ + colorlinks=true, + linkcolor=blue, + filecolor=blue, + urlcolor=blue, + citecolor=blue +} +\newcommand{\cdash}{\multicolumn{1}{c}{---}} +\newcommand{\mc}{\multicolumn} +\newcommand{\fnm}{\footnotemark} +\newcommand{\fnt}{\footnotetext} +\newcommand{\tabc}[1]{\multicolumn{1}{c}{#1}} +\newcommand{\mr}{\multirow} +\newcommand{\SI}{\textcolor{blue}{supporting information}} + +\newcommand{\br}{\mathbf{r}} + +% energies +\newcommand{\EHF}{E_\text{HF}} +\newcommand{\Ec}{E_\text{c}} +\newcommand{\EPT}{E_\text{PT2}} +\newcommand{\EFCI}{E_\text{FCI}} +\newcommand{\EsCI}{E_\text{sCI}} +\newcommand{\EDMC}{E_\text{DMC}} +\newcommand{\EexFCI}{E_\text{exFCI}} +\newcommand{\EexDMC}{E_\text{exDMC}} +\newcommand{\Ead}{\Delta E_\text{ad}} + +\newcommand{\ex}[4]{$^{#1}#2_{#3}^{#4}$} +\newcommand{\ra}{\rightarrow} + +% units +\newcommand{\IneV}[1]{#1 eV} +\newcommand{\InAU}[1]{#1 a.u.} +\newcommand{\InAA}[1]{#1 \AA} + +\newcommand{\pis}{\pi^\star} +\newcommand{\si}{\sigma} +\newcommand{\sis}{\sigma^\star} + + + +\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France} +\newcommand{\LCT}{Laboratoire de Chimie Th\'eorique, Universit\'e Pierre et Marie Curie, Sorbonne Universit\'e, CNRS, Paris, France} + +\begin{document} + +\title{G2 Atomization Energies With Chemical Accuracy} + +\author{Bath\'elemy Pradines} +\affiliation{\LCPQ} +\author{Anthony Scemama} +\affiliation{\LCPQ} +\author{Julien Toulouse} +\affiliation{\LCT} +\author{Pierre-Fran\c{c}ois Loos} +\email[Corresponding author: ]{loos@irsamc.ups-tlse.fr} +\affiliation{\LCPQ} +\author{Emmanuel Giner} +\affiliation{\LCT} + +\begin{abstract} +\end{abstract} + +\maketitle + +%%%%%%%%%%%%%%%%%%%%%%%% +\section{Introduction} +%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%% +\section{Results} +%%%%%%%%%%%%%%%%%%%%%%%% +% +\bibliography{Ex-srDFT} + +\end{document} diff --git a/References/Feller_1999.pdf b/References/Feller_1999.pdf new file mode 100644 index 0000000..38f4580 Binary files /dev/null and b/References/Feller_1999.pdf differ diff --git a/References/Feller_2008.pdf b/References/Feller_2008.pdf new file mode 100644 index 0000000..ff835e2 Binary files /dev/null and b/References/Feller_2008.pdf differ diff --git a/References/Grossman_2002.pdf b/References/Grossman_2002.pdf new file mode 100644 index 0000000..2893785 Binary files /dev/null and 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