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. 2017 May 31;146(20):204110. doi: 10.1063/1.4983695

TABLE II.

Lowest 200 vibrational energy levels (cm−1) computed for ethylene oxide using HI-RRBPM, in comparison to literature values. We report the zero-point energy (ZPE) and differences between other levels and the ZPE. Parameters specifying calculations “A,” “B,” “C,” and “D” are in Table I. Wall times in this work were obtained using AMD Opteron 6386 SE processors running at 2.8 GHz; the number of processors used is shown in parentheses next to the wall time for each calculation.

VMFCI H-RRBPM HI-RRBPM
Sym (11 300) E A B C D Assignment
A1 12 463.65 12 461.86 12 461.90 12 461.81 12 461.70 12 461.65 ZPE
B2 793.37 793.29 793.33 793.12 793.14 793.10 ν15
B1 822.75 822.10 822.17 822.16 822.03 822.00 ν12
A1 879.04 878.40 878.45 878.47 878.36 878.33 ν5
A2 1 018.96 1 017.68 1 017.83 1 017.64 1 017.56 1 017.49 ν8
A1 1 122.96 1 122.11 1 122.25 1 121.80 1 121.99 1 121.94 ν4
B1 1 125.18 1 124.65 1 124.63 1 124.14 1 124.41 1 124.37 ν11
B2 1 147.09 1 146.44 1 146.38 1 146.13 1 146.22 1 146.19 ν14
A2 1 149.02 1 148.64 1 148.61 1 148.35 1 148.45 1 148.40 ν7
A1 1 271.50 1 271.12 1 271.25 1 271.24 1 270.98 1 270.94 ν3
B1 1 468.34 1 467.93 1 468.09 1 467.85 1 467.79 1 467.72 ν10
A1 1 496.65 1 496.23 1 496.35 1 496.15 1 495.85 1 495.74 ν2
A1 1 589.38 1 591.22 1 590.03 1 589.16 1 589.25 1 589.09 2ν15
A2 1 612.92 1 612.46 1 612.25 1 612.00 1 611.76 1 611.63 ν15+ν12
A1 1 642.86 1 641.65 1 641.69 1 641.69 1 641.32 1 641.21 2ν12
B2 1 671.94 1 671.65 1 671.29 1 671.07 1 670.91 1 670.78 ν15+ν5
B1 1 696.71 1 695.57 1 695.47 1 695.47 1 695.23 1 695.13 ν5+ν12
A1 1 756.21 1 755.22 1 755.18 1 755.15 1 754.87 1 754.81 2ν5
B1 1 808.96 1 807.52 1 808.23 1 807.49 1 807.03 1 806.81 ν15+ν8
B2 1 835.47 1 833.54 1 834.14 1 833.94 1 833.07 1 832.89 ν12+ν8
A2 1 891.96 1 890.39 1 891.04 1 890.86 1 890.05 1 889.81 ν5+ν8
A2 1 910.19 1 910.06 1 911.14 1 910.37 1 909.24 1 908.90 ν15+ν11
B2 1 912.38 1 911.78 1 912.84 1 911.85 1 911.11 1 910.80 ν15+ν4
B1 1 930.21 1 930.35 1 931.35 1 930.71 1 929.51 1 929.15 ν15+ν7
A1 1 940.01 1 939.87 1 940.55 1 940.15 1 939.24 1 938.92 ν15+ν14
B1 1 941.82 1 941.55 1 942.28 1 941.72 1 940.88 1 940.58 ν12+ν4
A1 1 945.80 1 945.56 1 945.99 1 945.49 1 944.95 1 944.71 ν12+ν11
A2 1 963.62 1 962.73 1 962.99 1 962.66 1 962.26 1 962.04 ν12+ν14
B2 1 971.83 1 971.11 1 971.26 1 970.94 1 970.76 1 970.60 ν12+ν7
A1 1 999.34 1 998.13 1 998.58 1 997.94 1 997.86 1 997.73 ν5+ν4
B1 2 000.76 1 999.88 2 000.11 1 999.65 1 999.55 1 999.39 ν5+ν11
B2 2 022.57 2 021.59 2 021.81 2 021.41 2 021.29 2 021.12 ν5+ν14
A2 2 025.19 2 024.46 2 024.56 2 024.29 2 024.13 2 024.00 ν5+ν7
A1 2 036.08 2 033.45 2 033.56 2 032.63 2 032.91 2 032.78 2ν8
B2 2 061.51 2 061.39 2 061.97 2 061.79 2 060.93 2 060.74 ν15+ν3
B1 2 087.49 2 086.87 2 087.28 2 087.05 2 086.57 2 086.38 ν12+ν3
A2 2 132.05 2 129.74 2 130.64 2 129.78 2 129.14 2 128.77 ν8+ν4
B2 2 138.11 2 136.36 2 136.96 2 136.34 2 135.49 2 135.21 ν8+ν11
A1 2 141.80 2 140.94 2 141.17 2 141.17 2 140.71 2 140.60 ν5+ν3
B1 2 155.72 2 153.95 2 154.70 2 153.95 2 153.27 2 152.89 ν8+ν14
A1 2 167.73 2 166.12 2 166.66 2 166.11 2 165.60 2 165.40 ν8+ν7
A1 2 237.65 2 240.00 2 238.12 2 235.85 2 236.86 2 236.66 2ν4
B1 2 243.80 2 245.63 2 245.45 2 243.34 2 244.27 2 243.99 ν4+ν11
A2 2 247.97 2 248.85 2 249.99 2 250.02 2 247.86 2 247.45 ν15+ν10
A1 2 250.86 2 264.16 2 251.54 2 250.26 2 250.92 2 250.81 2ν11
B2 2 266.28 2 267.58 2 268.59 2 267.68 2 266.63 2 266.13 ν7+ν11
B2 2 269.43 2 270.18 2 270.39 2 269.52 2 268.91 2 268.67 ν14+ν4
A2 2 269.27 2 270.34 2 270.86 2 269.81 2 269.29 2 268.95 ν14+ν11
A2 2 276.17 2 277.09 2 277.12 2 276.32 2 276.08 2 275.77 ν7+ν4
B2 2 284.40 2 285.89 2 286.69 2 285.50 2 284.94 2 284.58 ν15+ν2
A1 2 289.57 2 289.13 2 289.51 2 289.46 2 288.71 2 288.50 ν12+ν10
A2 2 291.52 2 291.40 2 292.08 2 291.43 2 290.94 2 290.67 ν3+ν8
A1 2 292.21 2 303.56 2 292.36 2 291.58 2 291.58 2 291.41 2ν14
B1 2 294.73 2 304.48 2 295.00 2 294.04 2 294.18 2 294.02 ν7+ν14
A1 2 297.09 2 306.59 2 296.92 2 295.90 2 296.50 2 296.40 2ν7
B1 2 312.71 2 312.47 2 312.60 2 312.37 2 311.57 2 311.26 ν12+ν2
B1 2 346.58 2 346.02 2 346.22 2 346.06 2 345.73 2 345.49 ν5+ν10
A1 2 372.12 2 371.51 2 372.03 2 372.17 2 371.00 2 370.74 ν5+ν2
B2 2 382.86 2 390.19 2 390.15 2 383.58 2 388.33 2 388.00 3ν15
A1 2 390.76 2 391.54 2 391.28 2 391.00 2 389.79 2 389.51 ν3+ν4
B1 2 392.13 2 391.88 2 392.34 2 391.99 2 391.25 2 391.01 ν3+ν11
B1 2 404.62 2 407.45 2 407.10 2 404.41 2 405.68 2 405.27 2ν15+ν12
B2 2 416.22 2 415.92 2 416.42 2 415.91 2 415.31 2 415.12 ν3+ν14
A2 2 416.72 2 416.32 2 416.67 2 416.29 2 415.90 2 415.73 ν3+ν7
B2 2 430.50 2 430.45 2 430.83 2 429.49 2 429.54 2 429.22 ν15+2ν12
B1 2 460.42 2 459.56 2 462.70 2 458.49 2 460.17 2 458.83 3ν12
A1 2 467.01 2 469.86 2 474.80 2 466.65 2 469.33 2 468.36 2ν15+ν5
B2 2 483.52 2 482.81 2 483.24 2 482.63 2 482.29 2 482.05 ν10+ν8
A2 2 486.14 2 485.88 2 486.99 2 485.04 2 485.10 2 484.74 ν15+ν5+ν12
A2 2 510.34 2 509.13 2 510.00 2 509.34 2 508.45 2 507.98 ν2+ν8
A1 2 512.47 2 512.05 2 516.28 2 510.75 2 515.86 2 513.46 ν5+2ν12
A1 2 538.02 2 537.64 2 538.14 2 537.54 2 537.53 2 537.41 2ν3
B2 2 548.58 2 548.67 2 550.79 2 547.35 2 548.93 2 547.55 ν15+2ν5
B1 2 569.28 2 568.81 2 569.65 2 567.58 2 568.29 2 567.33 2ν5+ν12
B1 2 585.75 2 585.35 2 586.12 2 585.36 2 584.71 2 584.32 ν10+ν4
A1 2 589.46 2 589.29 2 590.03 2 589.20 2 588.64 2 588.24 ν10+ν11
A2 2 599.54 2 602.32 2 603.66 2 603.79 2 597.83 2 597.09 2ν15+ν8
A2 2 601.69 2 603.45 2 605.07 2 604.55 2 600.79 2 600.34 ν10+ν14
B2 2 603.53 2 604.07 2 605.83 2 605.62 2 602.61 2 602.28 ν10+ν7
A1 2 615.39 2 615.80 2 618.38 2 617.91 2 614.57 2 613.87 ν2+ν4
B1 2 618.85 2 618.52 2 619.63 2 619.49 2 617.66 2 617.02 ν2+ν11
A1 2 621.28 2 620.48 2 622.40 2 622.03 2 618.87 2 618.09 ν15+ν12+ν8
A1 2 631.55 2 630.68 2 633.22 2 629.95 2 631.75 2 630.88 3ν5
A2 2 643.15 2 643.17 2 644.20 2 643.53 2 642.36 2 641.75 ν2+ν7
B2 2 643.48 2 643.50 2 644.61 2 644.14 2 642.46 2 641.91 ν2+ν14
A2 2 650.27 2 647.84 2 649.26 2 649.22 2 646.86 2 646.24 2ν12+ν8
B1 2 680.29 2 679.77 2 682.25 2 680.35 2 678.79 2 677.43 ν15+ν5+ν8
B1 2 697.64 2 700.08 2 705.69 2 701.16 2 697.39 2 696.02 2ν15+ν11
B2 2 704.29 2 702.16 2 706.41 2 703.29 2 702.57 2 701.38 ν5+ν12+ν8
A1 2 703.48 2 705.90 2 711.34 2 705.45 2 703.02 2 701.69 2ν15+ν4
A2 2 715.21 2 717.83 2 723.95 2 718.84 2 714.95 2 713.94 2ν15+ν7
B2 2 725.03 2 725.32 2 728.24 2 726.45 2 725.85 2 723.68 ν15+ν12+ν11
A2 2 731.66 2 733.76 2 736.98 2 740.74 2 732.82 2 730.67 ν15+ν12+ν4
B2 2 737.56 2 740.10 2 739.17 2 742.98 2 738.47 2 736.72 2ν15+ν14
B1 2 737.96 2 741.18 2 742.30 2 743.73 2 738.73 2 737.37 ν10+ν3
A1 2 747.23 2 747.36 2 750.19 2 748.31 2 745.92 2 744.96 ν15+ν12+ν7
B1 2 754.35 2 754.49 2 756.90 2 755.04 2 754.29 2 752.71 ν15+ν12+ν14
A1 2 760.02 2 760.53 2 764.07 2 766.04 2 759.13 2 758.29 2ν12+ν4
A2 2 763.83 2 762.10 2 766.10 2 768.07 2 762.02 2 761.35 2ν5+ν8
B1 2 763.28 2 762.62 2 768.07 2 769.23 2 762.23 2 761.37 2ν12+ν11
A1 2 764.81 2 767.68 2 769.24 2 771.66 2 764.35 2 763.88 ν2+ν3
B2 2 778.08 2 776.81 2 780.87 2 777.59 2 777.14 2 775.59 2ν12+ν14
A2 2 786.85 2 786.84 2 790.83 2 788.64 2 786.73 2 787.72 ν15+ν5+ν11
B2 2 788.85 2 788.26 2 796.66 2 789.21 2 788.06 2 788.41 ν15+ν5+ν4
A2 2 792.07 2 790.87 2 797.51 2 791.27 2 791.19 2 790.40 2ν12+ν7
B1 2 805.89 2 805.94 2 809.71 2 806.50 2 807.43 2 809.98 ν15+ν5+ν7
A1 2 813.86 2 813.77 2 819.22 2 814.90 2 813.63 2 813.50 ν5+ν12+ν11
A1 2 818.25 2 815.50 2 825.73 2 816.01 2 818.17 2 817.12 ν15+ν5+ν14
B2 2 822.93 2 818.40 2 827.82 2 823.13 2 819.09 2 817.46 ν15+2ν8
B1 2 815.20 2 819.35 2 829.39 2 825.22 2 819.29 2 817.70 ν5+ν12+ν4
A2 2 834.86 2 833.72 2 835.65 2 833.99 2 836.82 2 834.71 ν5+ν12+ν14
B2 2 843.35 2 842.21 2 842.55 2 842.08 2 842.96 2 842.15 ν5+ν12+ν7
B1 2 847.79 2 843.25 2 846.56 2 843.66 2 843.22 2 842.50 ν12+2ν8
A1 2 854.33 2 857.47 2 860.43 2 855.60 2 854.13 2 853.47 2ν15+ν3
A1 2 874.30 2 873.13 2 873.70 2 872.71 2 872.86 2 873.05 2ν5+ν4
B1 2 874.81 2 873.68 2 876.64 2 873.62 2 874.94 2 873.88 2ν5+ν11
A2 2 874.44 2 874.70 2 881.14 2 875.07 2 877.18 2 874.54 ν15+ν12+ν3
B2 2 896.62 2 895.28 2 896.07 2 895.14 2 896.86 2 895.89 2ν5+ν14
A2 2 899.84 2 898.63 2 899.91 2 898.61 2 899.15 2 898.62 2ν5+ν7
A1 2 905.43 2 902.37 2 909.54 2 905.60 2 903.43 2 901.60 ν5+2ν8
A1 2 902.67 2 903.39 2 910.83 2 906.85 2 904.43 2 902.18 2ν12+ν3
B1 2 910.86 2 912.48 2 914.20 2 911.25 2 911.59 2 911.04 ν9
A1 2 924.52 2 920.93 2 923.38 2 919.09 2 920.15 2 917.53 ν15+ν8+ν11
B1 2 922.14 2 921.36 2 926.79 2 922.83 2 920.65 2 917.90 ν15+ν8+ν4
A1 2 916.69 2 926.67 2 935.38 2 934.52 2 924.13 2 923.02 ν1
B2 2 931.82 2 932.42 2 935.86 2 936.10 2 934.55 2 932.84 ν15+ν5+ν3
B2 2 941.73 2 940.11 2 950.85 2 943.66 2 941.12 2 937.33 ν12+ν8+ν4
A2 2 946.78 2 945.96 2 955.31 2 951.28 2 945.16 2 942.52 ν15+ν8+ν14
B2 2 951.93 2 951.19 2 962.41 2 955.61 2 952.43 2 949.06 ν15+ν8+ν7
A2 2 954.90 2 953.39 2 965.66 2 957.53 2 955.04 2 951.56 ν12+ν8+ν11
B1 2 954.55 2 954.67 2 969.82 2 961.09 2 956.24 2 954.44 ν5+ν12+ν3
A1 2 956.38 2 960.45 2 978.82 2 961.70 2 959.84 2 958.32 2ν10
A1 2 971.25 2 970.19 2 983.78 2 973.70 2 968.63 2 967.45 ν12+ν8+ν14
B1 2 985.81 2 982.90 2 985.47 2 983.69 2 983.87 2 981.94 ν12+ν8+ν7
B1 2 993.97 2 998.85 3 000.54 2 997.51 2 996.59 2 995.63 ν2+ν10
A2 3 005.26 3 001.73 3 013.90 3 003.92 3 001.69 3 000.44 ν5+ν8+ν4
A1 3 000.08 3 005.90 3 018.92 3 004.68 3 003.65 3 002.34 2ν2
B2 3 009.46 3 007.93 3 028.11 3 016.14 3 009.29 3 006.30 ν5+ν8+ν11
A1 3 011.16 3 011.64 3 032.55 3 019.18 3 010.24 3 009.47 2ν5+ν3
B2 3 020.67 3 025.57 3 033.22 3 024.71 3 022.80 3 020.05 ν15+2ν11a
B1 3 028.81 3 026.66 3 035.05 3 028.56 3 026.25 3 024.79 ν5+ν8+ν14
A2 3 027.65 3 029.99 3 042.77 3 030.02 3 026.98 3 025.44 ν15+ν4+ν11
A2 3 029.75 3 031.89 3 045.47 3 032.13 3 028.75 3 027.95 ν6
B2 3 035.82 3 037.35 3 047.57 3 035.91 3 037.58 3 033.86 ν15+2ν4a
A1 3 039.04 3 041.79 3 049.07 3 039.54 3 039.05 3 035.70 ν5+ν8+ν7
B1 3 038.05 3 043.43 3 052.84 3 046.25 3 040.13 3 038.36 2ν15+ν10
B2 3 041.99 3 046.18 3 056.30 3 046.47 3 041.32 3 040.21 ν13
B1 3 049.21 3 052.14 3 059.30 3 048.02 3 049.66 3 048.42 ν12+2ν11b
A1 3 047.88 3 054.71 3 061.21 3 050.41 3 050.54 3 048.70 ν15+ν7+ν11
A2 3 055.15 3 054.90 3 069.00 3 055.09 3 052.21 3 048.87 3ν8
B1 3 055.92 3 059.55 3 070.07 3 059.59 3 058.91 3 057.21 ν15+ν14+ν11
A1 3 057.68 3 061.32 3 071.45 3 061.04 3 061.71 3 060.39 ν12+ν4+ν11
A1 3 061.06 3 065.37 3 077.15 3 069.47 3 066.80 3 061.69 ν15+ν14+ν4
B1 3 064.98 3 069.01 3 079.92 3 074.17 3 069.46 3 066.08 ν15+ν7+ν4
B2 3 066.76 3 069.52 3 081.24 3 076.92 3 071.96 3 066.94 ν15+ν12+ν10
B1 3 069.49 3 079.01 3 085.87 3 077.25 3 073.61 3 069.95 ν12+2ν4b
A1 3 068.03 3 079.80 3 087.90 3 079.26 3 075.33 3 071.18 2ν15+ν2
B2 3 073.86 3 082.54 3 091.53 3 084.88 3 075.83 3 072.99 ν15+2ν14c
A2 3 073.86 3 084.47 3 093.22 3 086.12 3 079.16 3 074.73 ν12+ν14+ν4d
B1 3 078.94 3 084.85 3 096.10 3 090.57 3 084.71 3 079.51 ν15+ν3+ν8
B2 3 084.92 3 087.10 3 100.08 3 090.96 3 087.53 3 084.54 ν12+ν14+ν11
A2 3 084.02 3 089.09 3 101.81 3 094.57 3 088.76 3 085.65 ν15+ν12+ν2
A2 3 087.97 3 095.81 3 109.45 3 096.20 3 091.32 3 088.11 ν15+ν7+ν14
B2 3 089.06 3 099.08 3 110.45 3 098.78 3 095.50 3 088.58 ν15+2ν7c
B2 3 096.23 3 100.35 3 114.11 3 102.13 3 103.41 3 098.61 ν12+ν7+ν4
A2 3 102.56 3 105.14 3 120.94 3 104.78 3 105.01 3 102.95 ν12+ν7+ν11
B2 3 104.44 3 105.55 3 125.34 3 106.60 3 107.51 3 103.16 ν12+ν3+ν8
B1 3 105.97 3 108.65 3 127.67 3 106.91 3 110.65 3 104.30 ν12+2ν14
B1 3 109.55 3 114.93 3 128.20 3 110.84 3 111.75 3 109.15 2ν12+ν10
A1 3 116.35 3 116.00 3 129.81 3 114.59 3 115.43 3 112.80 ν5+2ν11e
A1 3 112.92 3 120.45 3 131.77 3 115.53 3 120.70 3 115.58 ν12+ν7+ν14
B1 3 118.38 3 122.67 3 132.70 3 120.44 3 122.67 3 119.83 ν5+ν4+ν11
B1 3 122.34 3 127.29 3 136.78 3 123.52 3 124.84 3 121.56 ν12+2ν7
A1 3 127.59 3 129.90 3 139.27 3 124.07 3 131.31 3 125.67 ν5+2ν4e
A2 3 126.44 3 130.56 3 140.66 3 130.28 3 132.82 3 125.96 ν15+ν5+ν10
A1 3 129.22 3 139.09 3 151.45 3 132.42 3 136.56 3 127.61 2ν12+ν2
A1 3 146.79 3 139.62 3 152.82 3 139.95 3 142.00 3 134.62 2ν8+ν4
B2 3 143.48 3 142.25 3 155.87 3 143.02 3 143.03 3 141.97 ν5+ν7+ν11
B2 3 146.04 3 143.82 3 156.69 3 145.39 3 145.07 3 142.77 ν5+ν14+ν4
A2 3 143.09 3 145.01 3 162.41 3 147.67 3 153.11 3 143.98 ν5+ν14+ν11
B1 3 156.68 3 146.79 3 164.03 3 149.10 3 153.84 3 146.30 2ν8+ν11
A2 3 153.20 3 152.25 3 174.43 3 152.83 3 161.45 3 154.15 ν5+ν7+ν4
A2 3 159.94 3 158.81 3 175.98 3 160.48 3 161.79 3 160.67 ν5+ν3+ν8
B2 3 160.91 3 162.78 3 176.97 3 165.42 3 164.62 3 162.47 ν15+ν5+ν2
B2 3 170.99 3 163.26 3 178.24 3 168.26 3 166.98 3 163.50 2ν8+ν14
A1 3 163.64 3 164.91 3 182.14 3 168.38 3 167.78 3 163.70 ν5+ν12+ν10
A1 3 168.19 3 176.05 3 185.42 3 171.97 3 169.85 3 164.77 ν5+2ν14
B1 3 170.35 3 177.70 3 199.02 3 174.72 3 172.75 3 169.44 ν5+ν7+ν14
A1 3 173.84 3 179.74 3 200.53 3 179.51 3 180.75 3 171.54 ν5+2ν7
A1 3 174.28 4ν15
A2 3 175.82 3 180.48 3 202.69 3 181.47 3 180.89 3 175.51 ν15+ν3+ν11
B2 3 179.58 3 181.53 3 204.69 3 186.16 3 184.78 3 179.51 ν15+ν3+ν4
A2 3 190.21 3 181.70 3 211.72 3 190.70 3 186.92 3 182.09 2ν8+ν7
B1 3 186.27 3 186.81 3 213.07 3 192.41 3 190.88 3 189.11 ν5+ν12+ν2
A2 3 195.37 3ν15+ν12
B1 3 197.44 3 197.59 3 216.72 3 203.60 3 200.97 3 198.95 ν15+ν3+ν7
A1 3 206.44 3 205.15 3 218.86 3 207.75 3 207.33 3 205.73 ν12+ν3+ν11
B1 3 206.78 3 205.96 3 224.78 3 210.92 3 208.70 3 206.84 ν12+ν3+ν4
A1 3 210.84 3 210.19 3 226.41 3 212.78 3 212.35 3 209.19 ν15+ν3+ν14
B1 3 223.58 3 222.74 3 237.39 3 222.90 3 228.31 3 225.03 2ν5+ν10
A2 3 229.36 3 226.46 3 245.47 3 227.28 3 235.14 3 227.09 ν12+ν3+ν14
B2 3 235.64 3 232.63 3 251.72 3 232.82 3 241.80 3 235.46 ν12+ν3+ν7
512 6.1 3.2 3.9 9.2 14.6 Memory (GB)
4.6 d (32)f 14 d (63) 12 h (32) 53 h (28) 3.5 d (32) 8.7 d (32) CPU time
a

Both levels assigned to ν15+2ν4 in VMFCI.

b

These assignments are inverted in VMFCI relative to the HI-RRBPM assignment.

c

These assignments are inverted in VMFCI relative to the HI-RRBPM assignment.

d

Assigned to ν15+ν7+ν14 in VMFCI.

e

These assignments are inverted in VMFCI relative to the HI-RRBPM assignment.

f

VMFCI calculations performed on Intel E5-4650L processors (2.60 GHz).