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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/5h2o_core/
H A D	5h2o_core.out	`638 Vector 5 Occ=2.000000D+00 E=-1.956575D+01 644 Vector 6 Occ=2.000000D+00 E=-1.136896D+00 654 Vector 7 Occ=2.000000D+00 E=-1.127633D+00 662 Vector 8 Occ=2.000000D+00 E=-1.126686D+00 670 Vector 9 Occ=2.000000D+00 E=-1.111230D+00 678 Vector 10 Occ=2.000000D+00 E=-1.110170D+00 687 Vector 11 Occ=2.000000D+00 E=-5.936209D-01 695 Vector 12 Occ=2.000000D+00 E=-5.892532D-01 703 Vector 13 Occ=2.000000D+00 E=-5.870927D-01 712 Vector 14 Occ=2.000000D+00 E=-5.839620D-01 [all …]`
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/5h2o_core/
H A D	5h2o_core.out	`638 Vector 5 Occ=2.000000D+00 E=-1.956575D+01 644 Vector 6 Occ=2.000000D+00 E=-1.136896D+00 654 Vector 7 Occ=2.000000D+00 E=-1.127633D+00 662 Vector 8 Occ=2.000000D+00 E=-1.126686D+00 670 Vector 9 Occ=2.000000D+00 E=-1.111230D+00 678 Vector 10 Occ=2.000000D+00 E=-1.110170D+00 687 Vector 11 Occ=2.000000D+00 E=-5.936209D-01 695 Vector 12 Occ=2.000000D+00 E=-5.892532D-01 703 Vector 13 Occ=2.000000D+00 E=-5.870927D-01 712 Vector 14 Occ=2.000000D+00 E=-5.839620D-01 [all …]`
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/H2COWat_VEMExc_CISHF/
H A D	H2COWat_VEMExc_CISHF.out	`560 Vector 1 Occ=2.000000D+00 E=-2.058337D+01 566 Vector 2 Occ=2.000000D+00 E=-1.134830D+01 572 Vector 3 Occ=2.000000D+00 E=-1.422830D+00 579 Vector 4 Occ=2.000000D+00 E=-8.658198D-01 586 Vector 5 Occ=2.000000D+00 E=-6.965865D-01 594 Vector 6 Occ=2.000000D+00 E=-6.665652D-01 603 Vector 7 Occ=2.000000D+00 E=-5.548632D-01 610 Vector 8 Occ=2.000000D+00 E=-4.473210D-01 844 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 1590 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) [all …]`
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/H2COWat_VEMExc_CISHF/
H A D	H2COWat_VEMExc_CISHF.out	`560 Vector 1 Occ=2.000000D+00 E=-2.058337D+01 566 Vector 2 Occ=2.000000D+00 E=-1.134830D+01 572 Vector 3 Occ=2.000000D+00 E=-1.422830D+00 579 Vector 4 Occ=2.000000D+00 E=-8.658198D-01 586 Vector 5 Occ=2.000000D+00 E=-6.965865D-01 594 Vector 6 Occ=2.000000D+00 E=-6.665652D-01 603 Vector 7 Occ=2.000000D+00 E=-5.548632D-01 610 Vector 8 Occ=2.000000D+00 E=-4.473210D-01 844 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 1590 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) [all …]`
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/tddft_h2o_mxvc20/
H A D	tddft_h2o_mxvc20.out	`688 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 725 Occ. 5 b2 --- Virt. 6 a1 -0.99951 734 Occ. 5 b2 --- Virt. 7 b1 -0.99928 743 Occ. 3 b1 --- Virt. 7 b1 -0.14371 831 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 1343 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 1486 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 1998 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 2129 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 2630 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) [all …]`
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/tddft_h2o_mxvc20/
H A D	tddft_h2o_mxvc20.out	`688 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 725 Occ. 5 b2 --- Virt. 6 a1 -0.99951 734 Occ. 5 b2 --- Virt. 7 b1 -0.99928 743 Occ. 3 b1 --- Virt. 7 b1 -0.14371 831 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 1343 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 1486 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 1998 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 2129 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 2630 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) [all …]`
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/tddft_ac_co/
H A D	tddft_ac_co.out	`783 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 826 Occ. 4 a1 --- Virt. 8 b2 -0.13796 X 827 Occ. 7 a1 --- Virt. 8 b2 0.98975 X 828 Occ. 7 a1 --- Virt. 8 b2 -0.08891 Y 829 Occ. 7 a1 --- Virt. 12 b2 0.06775 X 838 Occ. 4 a1 --- Virt. 9 b1 0.13796 X 839 Occ. 7 a1 --- Virt. 9 b1 -0.98975 X 840 Occ. 7 a1 --- Virt. 9 b1 0.08891 Y 841 Occ. 7 a1 --- Virt. 13 b1 -0.06775 X 850 Occ. 5 b2 --- Virt. 9 b1 0.70711 X [all …]`
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/tddft_ac_co/
H A D	tddft_ac_co.out	`783 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 826 Occ. 4 a1 --- Virt. 8 b2 -0.13796 X 827 Occ. 7 a1 --- Virt. 8 b2 0.98975 X 828 Occ. 7 a1 --- Virt. 8 b2 -0.08891 Y 829 Occ. 7 a1 --- Virt. 12 b2 0.06775 X 838 Occ. 4 a1 --- Virt. 9 b1 0.13796 X 839 Occ. 7 a1 --- Virt. 9 b1 -0.98975 X 840 Occ. 7 a1 --- Virt. 9 b1 0.08891 Y 841 Occ. 7 a1 --- Virt. 13 b1 -0.06775 X 850 Occ. 5 b2 --- Virt. 9 b1 0.70711 X [all …]`
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_tddft_4p/
H A D	nwxc_tddft_4p.out	1991 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 2694 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 3427 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4164 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4879 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 5590 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 6288 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 6995 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 7703 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 8417 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) [all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_ad_tddft_4p/
H A D	nwxc_ad_tddft_4p.out	1991 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 2694 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 3427 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4164 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4879 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 5590 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 6288 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 6995 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 7703 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 8417 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) [all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_mx_tddft_4p/
H A D	nwxc_mx_tddft_4p.out	1991 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 2694 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 3427 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4164 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4879 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 5590 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 6288 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 6995 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 7703 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 8417 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) [all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_tddft_4p/
H A D	nwxc_tddft_4p.out	1991 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 2694 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 3427 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4164 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4879 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 5590 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 6288 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 6995 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 7703 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 8417 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) [all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_ad_tddft_4p/
H A D	nwxc_ad_tddft_4p.out	1991 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 2694 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 3427 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4164 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4879 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 5590 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 6288 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 6995 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 7703 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 8417 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) [all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_mx_tddft_4p/
H A D	nwxc_mx_tddft_4p.out	1991 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 2694 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 3427 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4164 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4879 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 5590 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 6288 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 6995 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 7703 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 8417 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) [all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_mx_tddft_4n/
H A D	nwxc_mx_tddft_4n.out	1893 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 2505 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 3119 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 3736 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4349 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4959 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 5572 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 6189 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 6809 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 7413 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) [all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_tddft_4n/
H A D	nwxc_tddft_4n.out	1893 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 2505 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 3119 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 3736 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4349 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4959 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 5572 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 6189 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 6809 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 7413 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) [all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_ad_tddft_4n/
H A D	nwxc_ad_tddft_4n.out	1893 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 2505 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 3119 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 3736 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4349 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4959 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 5572 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 6189 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 6809 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 7413 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) [all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_tddft_4n/
H A D	nwxc_tddft_4n.out	1893 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 2505 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 3119 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 3736 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4349 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4959 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 5572 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 6189 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 6809 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 7413 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) [all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_mx_tddft_4n/
H A D	nwxc_mx_tddft_4n.out	1893 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 2505 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 3119 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 3736 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4349 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4959 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 5572 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 6189 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 6809 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 7413 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) [all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_ad_tddft_4n/
H A D	nwxc_ad_tddft_4n.out	1893 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 2505 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 3119 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 3736 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4349 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4959 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 5572 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 6189 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 6809 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 7413 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) [all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_tddft_4sb/
H A D	nwxc_tddft_4sb.out	2221 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 3093 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 3983 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4876 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 5751 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 6623 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 7491 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 8371 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 9215 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 10079 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) [all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_tddft_4sb/
H A D	nwxc_tddft_4sb.out	2221 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 3093 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 3983 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4876 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 5751 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 6623 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 7491 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 8371 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 9215 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 10079 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) [all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_ad_tddft_4sb/
H A D	nwxc_ad_tddft_4sb.out	2221 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 3093 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 3983 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4876 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 5751 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 6623 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 7491 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 8371 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 9215 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 10079 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) [all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_mx_tddft_4sb/
H A D	nwxc_mx_tddft_4sb.out	2221 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 3093 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 3983 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4876 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 5751 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 6623 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 7491 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 8371 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 9215 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 10079 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) [all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_ad_tddft_4sb/
H A D	nwxc_ad_tddft_4sb.out	2221 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 3093 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 3983 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4876 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 5751 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 6623 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 7491 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 8371 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 9215 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 10079 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) [all …]

12 3 4 5 6 7 8 9 10 >>...61