biblio

References/Manohar_2008(SI).txt

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+Methylene-Neon size-extensivity calculation
+The UHF based calculations performed using the TZ2P basis set for CH2 
+and the cc-pVTZ basis set for Neon
+
+Methylene-neon geometry:
+Z-matrix input:
+C
+H  1 rCH
+H  1 rCH  2 HCH
+Ne 1 rINF 2 bisect 3 dih
+
+rCH    = 1.0775
+HCH    = 133.29
+rINF   =100.00
+bisect = 66.645
+dih    = 0.000
+
+Nuclear Repulsion Energy =     6.5846523571 hartrees
+
+SF calculation using high-spin triplet reference
+EHF                    =  -167.469817210
+EMP2                   =  -167.870015899
+Correlation Energy     =    -0.421915723
+CCSD Total Energy      =  -167.891732933
+
+EE calculation using singlet (closed-shell) reference
+EHF                    =  -167.406743221
+EMP2                   =  -167.824878993
+Correlation Energy     =    -0.446045007
+CCSD Total Energy      =  -167.852788228
+---------------------------
+Methylene (size-extensivity) calculations
+Equilibrium geometry used: (FCI/TZ2P)
+C
+H  1 rCH
+H  1 rCH  2 HCH
+
+rCH    = 1.0775
+HCH    = 133.29
+
+Nuclear Repulsion Energy =     6.1608618178 hartrees
+
+SF calculation using high-spin triplet reference
+EHF                    =   -38.937955569
+EMP2                   =   -39.060862657
+Correlation Energy     =    -0.142963229
+CCSD Total Energy      =   -39.080918798
+
+EE calculation using singlet (closed-shell) reference
+EHF                    =   -38.874881580
+EMP2                   =   -39.015725751
+Correlation Energy     =    -0.167092513
+CCSD Total Energy      =   -39.041974093
+---------------------------
+
+---------------------------
+Methylene: Adiabatic excitation energies
+FCI/TZ2P optimized geometries used.
+
+The TZ2P basis set and high-spin UHF reference
+used for the single point calculations
+----------------------
+The geometry for triplet (reference) state: 3B1 is same as in the
+size-extensivity calculation
+-------
+a 1A1 state geometry:
+C
+H  1 rCH
+H  1 rCH  2 HCH
+
+rCH    = 1.1089
+HCH    = 101.89
+
+Nuclear Repulsion Energy =     6.0337753316 hartrees
+
+EHF                    =   -38.919791792
+EMP2                   =   -39.043043599
+Correlation Energy     =    -0.143390973
+CCSD Total Energy      =   -39.063182765
+-------
+b 1B1 state geometry:
+C
+H  1 rCH
+H  1 rCH  2 HCH
+
+rCH    = 1.0748
+HCH    = 141.56
+
+Nuclear Repulsion Energy =     6.1688997427 hartrees
+
+EHF                    =   -38.936751546
+EMP2                   =   -39.059890913
+Correlation Energy     =    -0.143347464
+CCSD Total Energy      =   -39.080099010
+-------
+c 1A1 state geometry:
+C
+H  1 rCH
+H  1 rCH  2 HCH
+
+rCH    = 1.0678
+HCH    = 170.08
+
+Nuclear Repulsion Energy =     6.1956449370 hartrees
+
+EHF                    =   -38.927357576
+EMP2                   =   -39.051124228
+Correlation Energy     =    -0.144656239
+CCSD Total Energy      =   -39.072013815
+---------------------------
+
+---------------------------
+Nitrenium:
+The CISD/TZ2P(f,d) optimized geometries used
+
+The TZ2Pf basis set and high-spin UHF reference
+used for the single point calculations
+-------
+3B1 (reference) state geometry:
+N
+H  1 rNH
+H  1 rNH 2 HNH
+
+rNH    = 1.0295
+HNH    = 150.88
+
+Nuclear Repulsion Energy =     7.4617278181 hartrees
+
+EHF                    =   -55.236748697
+EMP2                   =   -55.383288172
+Correlation Energy     =    -0.166553276
+CCSD Total Energy      =   -55.403301973
+-------
+a 1A1 state geometry:
+N
+H  1 rNH
+H  1 rNH 2 HNH
+
+rNH    = 1.0459
+HNH    = 107.96
+
+Nuclear Repulsion Energy =     7.3961310239 hartrees
+
+EHF                    =   -55.211387188
+EMP2                   =   -55.359560032
+Correlation Energy     =    -0.167768985
+CCSD Total Energy      =   -55.379156174
+-------
+b 1B1 state geometry:
+N
+H  1 rNH
+H  1 rNH 2 HNH
+
+rNH    = 1.0293
+HNH    = 161.47
+
+Nuclear Repulsion Energy =     7.4580461860 hartrees
+
+EHF                    =   -55.236144178
+EMP2                   =   -55.382667311
+Correlation Energy     =    -0.166772828
+CCSD Total Energy      =   -55.402917006
+-------
+c 1A1 state geometry:
+N
+H  1 rNH
+H  1 rNH 2 HNH
+
+rNH    = 1.0315
+HNH    = 180.00
+
+Nuclear Repulsion Energy =     7.4387489642 hartrees
+
+EHF                    =   -55.235010510
+EMP2                   =   -55.381564553
+Correlation Energy     =    -0.167042120
+CCSD Total Energy      =   -55.402052630
+---------------------------
+
+---------------------------
+Cyclobutadiene:
+CCSD(T)/cc-pVTZ optimized
+Singlet (X^1A_g) geometry; point group: D2h
+Z matrix input:
+C
+C   1 ccs
+C   2 ccd        1 ccc
+C   3 ccs        2 ccc         1 dihh
+H   1 hc        2 hccs         3 dihc
+H   2 hc        3 hccd         4 dihc
+H   3 hc        4 hccs         1 dihc
+H   4 hc        1 hccd         2 dihc
+
+ccs         1.566000
+ccd         1.343000
+hc         1.074000
+ccc         90.000
+hccs        134.910
+hccd        135.090
+dihh         0.000
+dihc        180.000
+
+Nuclear Repulsion Energy =    98.8821560064 hartrees
+
+Single point calculation using cc-pVTZ basis set:
+
+1. High spin ROHF reference (SF calculation)
+EHF                    =  -153.658702689
+EMP2                   =  -154.344410890
+Correlation Energy     =    -0.705879311
+CCSD Total Energy      =  -154.364582000
+
+
+2. RHF reference (EE calculation)
+EHF                    =  -153.695315728
+EMP2                   =  -154.388889871
+Correlation Energy     =    -0.721608906
+CCSD Total Energy      =  -154.416924635
+---------------------------
+Cyclobutadiene:
+CCSD(T)/cc-pVTZ optimized
+Triplet (^3A_2g) geometry; point group: D4h
+Z matrix input:
+ C
+ C   1 cc
+ C   2 cc        1 ccc
+ C   3 cc        2 ccc         1 dihc
+ H   1 hc        2 hcc         3 dihh
+ H   2 hc        3 hcc         4 dihh
+ H   3 hc        4 hcc         1 dihh
+ H   4 hc        1 hcc         2 dihh
+
+cc         1.439000
+ccc         90.000
+ccc         90.000
+dihc          0.000
+hc         1.073000
+hcc        135.000
+dihh        180.000
+
+Nuclear Repulsion Energy =    99.4931915115 hartrees
+
+Single point calculation using the cc-pVTZ basis set:
+High spin ROHF reference
+EHF                    =  -153.697275181
+EMP2                   =  -154.378239017
+Correlation Energy     =    -0.702582178
+CCSD Total Energy      =  -154.399857359
+---------------------------
+
+---------------------------
+Benzynes: All geometries optimized at the SF-TDDFT/6-31G* level 
+using 50/50 functional
+---------------------------
+ortho-benzyne; SF calculation, singlet geometry
+
+Cartesian coordinates:
+   H           2.518466     .000000    -.131102
+    C           1.443350     .000000    -.129071
+    C            .698800     .000000    1.050271
+    H           1.218994     .000000    1.994214
+    C           -.698800     .000000    1.050271
+    H          -1.218994     .000000    1.994214
+    C          -1.443350     .000000    -.129071
+    H          -2.518466     .000000    -.131102
+    C           -.620604     .000000   -1.229469
+    C            .620604     .000000   -1.229469
+
+Nuclear Repulsion Energy =   189.1020524482 hartrees
+Single point calculation using the cc-pVTZ basis, ROHF reference
+6 core and 5 virtuals frozen
+EHF                    =  -229.435002175
+EMP2                   =  -230.305244473
+Correlation Energy     =    -0.900732418
+CCSD Total Energy      =  -230.335734593
+---------------------------
+ortho-benzyne; SF calculation at triplet geometry
+
+Cartesian coordinates:
+    H           2.476058     .000000    -.120773
+    C           1.397826     .000000    -.115266
+    C            .690428     .000000    1.085671
+    H           1.229929     .000000    2.017939
+    C           -.690428     .000000    1.085671
+    H          -1.229929     .000000    2.017939
+    C          -1.397826     .000000    -.115266
+    H          -2.476058     .000000    -.120773
+    C           -.692326     .000000   -1.284303
+    C            .692326     .000000   -1.284303
+
+Nuclear Repulsion Energy =   186.7796773895 hartrees
+Single point calculation using the cc-pVTZ basis, ROHF reference
+6 core and 5 virtuals frozen
+EHF                    =  -229.464419607
+EMP2                   =  -230.335995778
+Correlation Energy     =    -0.902451276
+CCSD Total Energy      =  -230.366870882
+---------------------------
+
+---------------------------
+meta-benzyne singlet geometry 
+
+Cartesian coordinates:
+    H          -2.14490     .000000   -1.09181
+    C          -1.16532     .000000    -.64614
+    C            .00000     .000000   -1.40225
+    H            .00000     .000000   -2.48201
+    C           1.16532     .000000    -.64614
+    H           2.14490     .000000   -1.09181
+    C           1.00834     .000000     .70681
+    C           -.00000     .000000    1.60963
+    H            .00000     .000000    2.68230
+    C          -1.00834     .000000     .70681
+
+Nuclear Repulsion Energy =   188.8101975912 hartrees
+Single point calculation using the cc-pVTZ basis, ROHF reference
+6 core and 5 virtuals frozen
+EHF                    =  -229.430389476 
+EMP2                   =  -230.308022286  
+Correlation Energy     =    -0.907594672 
+CCSD Total Energy      =  -230.337984148
+---------------------------
+meta-benzyne triplet geometry
+
+Cartesian coordinates:
+    H          -2.14689     .000000    1.16892
+    C          -1.21423     .000000     .63214
+    C            .00000     .000000    1.31213
+    H            .00000     .000000    2.39042
+    C           1.21423     .000000     .63214
+    H           2.14689     .000000    1.16892
+    C           1.15425     .000000    -.73302
+    C            .00000     .000000   -1.47122
+    H            .00000     .000000   -2.54931
+    C          -1.15425     .000000    -.73302
+
+Nuclear Repulsion Energy =   187.2036581675 hartrees
+Single point calculation using the cc-pVTZ basis, ROHF reference
+6 core and 5 virtuals frozen
+EHF                    =  -229.468482368
+EMP2                   =  -230.341646471
+Correlation Energy     =    -0.904396023
+CCSD Total Energy      =  -230.372878391
+---------------------------
+
+---------------------------
+para-benzyne, singlet geometry
+
+Cartesian coordinates:
+    H           2.145810   -1.225292     .000000
+    C           1.201382    -.709285     .000000
+    C           1.201382     .709285     .000000
+    H           2.145810    1.225292     .000000
+    C            .000000    1.335664     .000000
+    C          -1.201382     .709285     .000000
+    H          -2.145810    1.225291     .000000
+    C          -1.201382    -.709285     .000000
+    H          -2.145810   -1.225291     .000000
+    C            .000000   -1.335664     .000000
+
+Nuclear Repulsion Energy =   187.2138176166 hartrees
+Single point calculation using the cc-pVTZ basis, ROHF reference
+6 core and 5 virtuals frozen
+EHF                    =  -229.323462213
+EMP2                   =  -230.271497449
+Correlation Energy     =    -0.944194859
+CCSD Total Energy      =  -230.267657072
+---------------------------
+para-benzyne, triplet geometry
+
+Cartesian coordinates:
+    H           2.144994   -1.255165      .000000
+    C           1.222802    -.697850     .000000
+    C           1.222802     .697850     .000000
+    H           2.144994    1.255165     .000000
+    C            .000000    1.308815     .000000
+    C          -1.222802     .697850     .000000
+    H          -2.144994    1.255165     .000000
+    C          -1.222802    -.697850     .000000
+    H          -2.144994   -1.255165     .000000
+    C            .000000   -1.308815     .000000
+
+Nuclear Repulsion Energy =   187.1095116544 hartrees
+Single point calculation using the cc-pVTZ basis, ROHF reference
+6 core and 5 virtuals frozen
+EHF                    =  -229.325640757     
+EMP2                   =  -230.272834548     
+Correlation Energy     =    -0.943582987
+CCSD Total Energy      =  -230.269223744
+---------------------------
+
+---------------------------
+1,2,3 tri-dehydro benzene geometries optimised at the B3LYP/cc-pVTZ level
+---------------------------
+123 tdb a1 state geometry
+
+Cartesian coordinates:
+C           0.000000    0.000000   -1.793841
+C          -0.849111    0.000000   -0.745315
+C          -1.176517    0.000000    0.593267
+C           0.000000    0.000000    1.370669
+C           0.849111    0.000000   -0.745315
+C           1.176517    0.000000    0.593267
+H           0.000000    0.000000    2.458558
+H           2.186826    0.000000    0.980780
+H          -2.186826    0.000000    0.980780
+
+Nuclear Repulsion Energy =   181.0693398559 hartrees
+
+Calculation using 6-31g*; ROHF reference
+EHF                    =  -228.533195959
+EMP2                   =  -229.257492549
+Correlation Energy     =    -0.764758228
+CCSD Total Energy      =  -229.297954187
+
+Calculation using cc-pVTZ; ROHF reference
+EHF                    =  -228.607890941
+EMP2                   =  -229.554938572
+Correlation Energy     =    -0.977392638
+CCSD Total Energy      =  -229.585283578
+---------------------------
+123 tdb b1 state geometry
+
+Cartesian coordinates:
+C         0.00000000      0.00000000     -1.38834577
+C        -1.17584707      0.00000000     -0.85624325
+C        -1.23856822      0.00000000      0.53917710
+C         0.00000000      0.00000000      1.21273174
+C         1.17584707      0.00000000     -0.85624325
+C         1.23856821      0.00000000      0.53917710
+H         0.00000000      0.00000000      2.29726826
+H         2.16873946      0.00000000      1.09331604
+H        -2.16873946      0.00000000      1.09331604
+
+Nuclear Repulsion Energy =   179.5144623175 hartrees
+
+Calculation using 6-31g*; ROHF reference
+EHF                    =  -228.699091358    
+EMP2                   =  -229.400285213    
+Correlation Energy     =    -0.744456671    
+CCSD Total Energy      =  -229.443548029
+
+Calculation using cc-pVTZ; ROHF reference
+EHF                    =  -228.771218840
+EMP2                   =  -229.692524827
+Correlation Energy     =    -0.956465975
+CCSD Total Energy      =  -229.727684814
+---------------------------
+
+---------------------------
+Ethane (C-C bond breaking)
+---------------------------
+The methyl groups were frozen at the planar staggered configuration and
+the C-C bond distance was varied from 1.05836 angstroms to 5.29180
+High-spin triplet UHF reference was employed during the calculations
+and aug-cc-pVTZ basis was used.
+The geometry for the first point is as follows:
+C
+C 1 CCX
+H 1 CH 2 A90
+H 1 CH 2 A90 3 A120
+H 1 CH 2 A90 4 A120
+H 2 CH 1 A90 3 D180
+H 2 CH 1 A90 6 A120
+H 2 CH 1 A90 7 A120
+
+CH=1.084819
+A90=90.
+A120=120.
+CCX=1.05836 (varied for other points)
+D180=180.
+$end
+
+The Nuclear repulsion energies and EHF and ECCSD for a few points is as follows
+as follows
+
+   CCX      Nuc.Rep.Energy        EHF             ECCSD
+ 1.05836     52.5729405146   -78.417026801     -78.826832539 
+ 1.69338     42.1290049798   -78.935149354     -79.324076976 
+ 2.32839     36.5836838084   -79.108242600     -79.478051690 
+ 3.17508     32.2874705744   -79.149691223     -79.513147086 
+ 5.29180     27.2426484019   -79.155290323     -79.516941077