/dports/science/openmx/openmx3.8/work/large_example/ |
H A D | GGFF.out | 30435 dxz 0 0.000004397 154.1276 62.1539 30450 dxz 0 0.000003834 70.6545 107.4529 30465 dxz 0 0.003168914 0.8065 140.8310 30471 dxz 1 0.000048893 24.5951 128.8253 30494 dxz 0 0.003583511 174.2008 -64.8892 30500 dxz 1 0.000023169 81.2161 112.7042 30523 dxz 0 0.000001582 90.0674 63.3359 30538 dxz 0 0.000005208 102.7694 23.9796 30553 dxz 0 0.000008987 72.8354 26.0379 30568 dxz 0 0.000001713 41.2791 19.9801 [all …]
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H A D | Ni63-O64.out | 4015 dxz 0 -0.7071 0.7046 0.0543 -0.0030 0.0018 4053 dxz 0 -0.0487 0.0007 0.0682 -0.7047 -0.6807 4093 dxz 0 -0.0009 0.0006 -0.7069 0.6722 0.2192 4131 dxz 0 -0.7071 -0.6468 0.0002 0.0001 0.0003 4171 dxz 0 -0.7071 -0.7046 -0.0545 0.0006 -0.0013 4209 dxz 0 -0.0485 -0.0009 -0.0674 -0.7047 0.6809 4249 dxz 0 -0.0000 -0.0332 -0.0116 -0.1229 0.0000 4287 dxz 0 0.0165 0.0000 0.1896 -0.0000 0.2550 4327 dxz 0 0.0019 0.0015 0.1995 -0.7070 0.6783 4365 dxz 0 -0.7071 -0.6847 -0.0025 -0.0013 0.0018 [all …]
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H A D | ZrB2_2x2.out | 3354 dxz 0 0.250677995 0.250677995 0.501355990 0.000000000 3360 dxz 1 0.000288921 0.000288921 0.000577842 0.000000000 3384 dxz 0 0.010740797 0.010740797 0.021481595 0.000000000 3408 dxz 0 0.010739737 0.010739737 0.021479475 0.000000000 3434 dxz 0 0.250702435 0.250702435 0.501404869 0.000000000 3440 dxz 1 0.000288875 0.000288875 0.000577750 0.000000000 3464 dxz 0 0.010740267 0.010740267 0.021480533 0.000000000 3488 dxz 0 0.010740262 0.010740262 0.021480524 0.000000000 3514 dxz 0 0.250635610 0.250635610 0.501271220 0.000000000 3520 dxz 1 0.000287646 0.000287646 0.000575293 0.000000000 [all …]
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H A D | GFRAG.out | 885 dxz 0 0.006393337 0.006393337 0.012786674 0.000000000 909 dxz 0 0.008227141 0.008227141 0.016454281 0.000000000 933 dxz 0 0.007371483 0.007371483 0.014742967 0.000000000 957 dxz 0 0.007371419 0.007371419 0.014742837 0.000000000 981 dxz 0 0.008225913 0.008225913 0.016451825 0.000000000 1005 dxz 0 0.006392576 0.006392576 0.012785152 0.000000000 1029 dxz 0 0.003806480 0.003806480 0.007612960 0.000000000 1053 dxz 0 0.009540269 0.009540269 0.019080538 0.000000000 1077 dxz 0 0.009344774 0.009344774 0.018689549 0.000000000 1101 dxz 0 0.009345300 0.009345300 0.018690600 0.000000000 [all …]
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H A D | Pt63.out | 1235 dxz 0 0.878093253 0.878093253 1.756186505 0.000000000 1259 dxz 0 0.878120008 0.878120008 1.756240017 0.000000000 1283 dxz 0 0.878120012 0.878120012 1.756240023 0.000000000 1307 dxz 0 0.764714447 0.764714447 1.529428894 0.000000000 1331 dxz 0 0.836372551 0.836372551 1.672745101 0.000000000 1355 dxz 0 0.828111782 0.828111782 1.656223564 0.000000000 1379 dxz 0 0.878120011 0.878120011 1.756240023 0.000000000 1403 dxz 0 0.764714446 0.764714446 1.529428892 0.000000000 1427 dxz 0 0.878093252 0.878093252 1.756186503 0.000000000 1451 dxz 0 0.878120009 0.878120009 1.756240017 0.000000000 [all …]
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H A D | GEL.out | 3556 dxz 0 0.392288726 0.392288726 0.784577453 0.000000000 3580 dxz 0 0.392618859 0.392618859 0.785237719 0.000000000 3604 dxz 0 0.391579722 0.391579722 0.783159444 0.000000000 3628 dxz 0 0.391861486 0.391861486 0.783722972 0.000000000 3652 dxz 0 0.392165687 0.392165687 0.784331373 0.000000000 3676 dxz 0 0.390684355 0.390684355 0.781368711 0.000000000 3700 dxz 0 0.392849132 0.392849132 0.785698264 0.000000000 3724 dxz 0 0.389904193 0.389904193 0.779808386 0.000000000 3748 dxz 0 -0.002668016 -0.002668016 -0.005336032 0.000000000 3772 dxz 0 -0.002576386 -0.002576386 -0.005152771 0.000000000 [all …]
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/dports/science/openmx/openmx3.8/work/large2_example/ |
H A D | Pt500.out | 6643 dxz 0 0.820626428 0.820626428 1.641252856 0.000000000 6649 dxz 1 0.003237582 0.003237582 0.006475164 0.000000000 6682 dxz 0 0.820626439 0.820626439 1.641252877 0.000000000 6688 dxz 1 0.003237582 0.003237582 0.006475165 0.000000000 6721 dxz 0 0.820626433 0.820626433 1.641252866 0.000000000 6727 dxz 1 0.003237582 0.003237582 0.006475165 0.000000000 6760 dxz 0 0.820626428 0.820626428 1.641252855 0.000000000 6766 dxz 1 0.003237582 0.003237582 0.006475164 0.000000000 6799 dxz 0 0.820626449 0.820626449 1.641252897 0.000000000 6805 dxz 1 0.003237583 0.003237583 0.006475166 0.000000000 [all …]
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H A D | R-TiO2-1050.out | 8146 dxz 0 0.268484750 0.268484750 0.536969500 0.000000000 8152 dxz 1 0.003492393 0.003492393 0.006984785 0.000000000 8178 dxz 0 0.268492804 0.268492804 0.536985609 0.000000000 8184 dxz 1 0.003486282 0.003486282 0.006972564 0.000000000 8208 dxz 0 -0.006925821 -0.006925821 -0.013851641 0.000000000 8232 dxz 0 -0.006929225 -0.006929225 -0.013858451 0.000000000 8256 dxz 0 -0.006930121 -0.006930121 -0.013860241 0.000000000 8280 dxz 0 -0.006931920 -0.006931920 -0.013863839 0.000000000 8306 dxz 0 0.268484750 0.268484750 0.536969500 0.000000000 8312 dxz 1 0.003492393 0.003492393 0.006984785 0.000000000 [all …]
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H A D | GRA1024.out | 5697 dxz 0 0.009605142 0.009605142 0.019210283 0.000000000 5721 dxz 0 0.009605142 0.009605142 0.019210283 0.000000000 5745 dxz 0 0.009605278 0.009605278 0.019210556 0.000000000 5769 dxz 0 0.009605278 0.009605278 0.019210556 0.000000000 5793 dxz 0 0.009605142 0.009605142 0.019210283 0.000000000 5817 dxz 0 0.009605142 0.009605142 0.019210283 0.000000000 5841 dxz 0 0.009605278 0.009605278 0.019210556 0.000000000 5865 dxz 0 0.009605278 0.009605278 0.019210556 0.000000000 5889 dxz 0 0.009605142 0.009605142 0.019210283 0.000000000 5913 dxz 0 0.009605142 0.009605142 0.019210283 0.000000000 [all …]
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H A D | Si1000.out | 5549 dxz 0 0.031078986 0.031078986 0.062157972 0.000000000 5573 dxz 0 0.031080316 0.031080316 0.062160631 0.000000000 5597 dxz 0 0.031075076 0.031075076 0.062150152 0.000000000 5621 dxz 0 0.031080316 0.031080316 0.062160631 0.000000000 5645 dxz 0 0.031078614 0.031078614 0.062157228 0.000000000 5669 dxz 0 0.031078614 0.031078614 0.062157228 0.000000000 5693 dxz 0 0.031078614 0.031078614 0.062157228 0.000000000 5717 dxz 0 0.031078614 0.031078614 0.062157228 0.000000000 5741 dxz 0 0.031078970 0.031078970 0.062157941 0.000000000 5765 dxz 0 0.031079033 0.031079033 0.062158065 0.000000000 [all …]
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H A D | Fe1000.out | 10848 dxz 0 0.878768017 0.492601039 1.371369056 0.386166978 10872 dxz 0 0.878953911 0.492508743 1.371462654 0.386445168 10896 dxz 0 0.878826583 0.492628368 1.371454951 0.386198215 10920 dxz 0 0.878886259 0.492475604 1.371361862 0.386410655 10944 dxz 0 0.878768016 0.492601039 1.371369055 0.386166977 10968 dxz 0 0.878953911 0.492508744 1.371462655 0.386445168 10992 dxz 0 0.878826583 0.492628369 1.371454952 0.386198215 11016 dxz 0 0.878886260 0.492475604 1.371361864 0.386410656 11040 dxz 0 0.878768017 0.492601039 1.371369056 0.386166978 11064 dxz 0 0.878953912 0.492508744 1.371462655 0.386445168 [all …]
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H A D | C1000.out | 5550 dxz 0 0.017543024 0.017543024 0.035086048 0.000000000 5574 dxz 0 0.017553860 0.017553860 0.035107719 0.000000000 5598 dxz 0 0.017552311 0.017552311 0.035104623 0.000000000 5622 dxz 0 0.017553860 0.017553860 0.035107719 0.000000000 5646 dxz 0 0.017551386 0.017551386 0.035102773 0.000000000 5670 dxz 0 0.017551386 0.017551386 0.035102773 0.000000000 5694 dxz 0 0.017551386 0.017551386 0.035102773 0.000000000 5718 dxz 0 0.017551386 0.017551386 0.035102773 0.000000000 5742 dxz 0 0.017542740 0.017542740 0.035085481 0.000000000 5766 dxz 0 0.017554002 0.017554002 0.035108004 0.000000000 [all …]
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/dports/science/openmx/openmx3.8/work/negf_example/ |
H A D | negf-au-chain-nc.out | 1388 dxz 0 0.000067390 180.0000 236.7749 1394 dxz 1 0.000005699 180.0000 36.7960 1415 dxz 0 0.000006443 0.0000 -86.7813 1421 dxz 1 0.000000873 180.0000 14.5011 1442 dxz 0 0.000022051 0.0000 -75.6410 1448 dxz 1 0.000000384 180.0000 -62.7326 1469 dxz 0 0.000001972 180.0000 -79.3005 1475 dxz 1 0.000000009 0.0034 126.4225 1496 dxz 0 0.000002953 0.0000 -55.7745 1502 dxz 1 0.000000008 179.9910 90.3835 [all …]
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/dports/science/openmx/openmx3.8/work/wf_example/ |
H A D | symGra.out | 1838 … 0 dxz 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 1851 … 0 dxz -0.00000 0.00000 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00000 1870 … 0 dxz 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 2030 0 dxz -0.00000 0.00000 -0.00000 0.00000 2043 0 dxz 0.00000 0.00000 -0.00000 0.00000 2264 0 dxz -0.00000 0.00000 0.00000 0.00000 2277 0 dxz 0.00000 -0.00000 0.00000 -0.00000 2498 0 dxz -0.00000 0.00000 -0.00000 0.00000 2511 0 dxz 0.00000 -0.00000 0.00000 -0.00000 2551 dxz 0 0.009942166 0.009942166 0.019884333 0.000000000 [all …]
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/dports/science/openmx/openmx3.8/work/input_example/ |
H A D | Cr2.out | 276 dxz 0 0.891178030 0.108779554 0.999957584 0.782398476 138.0078 258.9963 296 dxz 0 0.891178125 0.108779460 0.999957585 0.782398665 41.9922 78.9963 329 dxz 0 0.000098421 70.9774 -53.0676 346 dxz 0 0.000098424 109.0221 126.9311 379 … 0 dxz 0.00215 -0.00499 -0.00135 0.00233 0.00047 0.00400 0.00254 0.00287 395 … 0 dxz -0.00176 -0.27038 -0.10696 -0.01870 -0.60405 -0.35103 -0.17750 0.20375 411 … 0 dxz -0.01783 0.55669 0.20323 0.04764 -0.00013 -0.00423 0.00000 -0.00036 427 … 0 dxz -0.00050 0.00058 0.00409 0.00099 -0.00361 -0.18843 0.48880 0.08755 443 … 0 dxz -0.12410 -0.23489 0.66829 -0.20161 -0.00255 0.14672 -0.35674 -0.07181 459 … 0 dxz 0.00029 0.00469 -0.00256 -0.00370 0.00100 -0.00326 0.00193 -0.00594 [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/u_sodft/ |
H A D | u_sodft.out | 890 103 0.658854 -0.001108 1 U dxz 97 0.441547 -0.000742 1 U dxz 1380 109 1.877197 0.000476 1 U dxz 115 -1.650540 -0.000418 1 U dxz 1401 35 -0.079324 1.279151 1 U dxz 41 0.069747 -1.124703 1 U dxz 1440 109 1.783194 0.002822 1 U dxz 115 -1.470160 -0.002326 1 U dxz 1450 35 1.682033 0.145728 1 U dxz 41 -1.386757 -0.120146 1 U dxz 1841 23 -2.204190 0.916747 1 U dxz 35 -2.152585 0.895284 1 U dxz 1850 103 3.784950 0.001837 1 U dxz 97 -2.478863 -0.001203 1 U dxz 1921 97 -2.675417 0.023777 1 U dxz 109 -2.522415 0.022417 1 U dxz 2596 29 -0.643348 0.010402 1 U dxz 23 -0.431155 0.006971 1 U dxz 2636 29 0.798645 0.032020 1 U dxz 23 0.399059 0.015999 1 U dxz [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/u_sodft/ |
H A D | u_sodft.out | 890 103 0.658854 -0.001108 1 U dxz 97 0.441547 -0.000742 1 U dxz 1380 109 1.877197 0.000476 1 U dxz 115 -1.650540 -0.000418 1 U dxz 1401 35 -0.079324 1.279151 1 U dxz 41 0.069747 -1.124703 1 U dxz 1440 109 1.783194 0.002822 1 U dxz 115 -1.470160 -0.002326 1 U dxz 1450 35 1.682033 0.145728 1 U dxz 41 -1.386757 -0.120146 1 U dxz 1841 23 -2.204190 0.916747 1 U dxz 35 -2.152585 0.895284 1 U dxz 1850 103 3.784950 0.001837 1 U dxz 97 -2.478863 -0.001203 1 U dxz 1921 97 -2.675417 0.023777 1 U dxz 109 -2.522415 0.022417 1 U dxz 2596 29 -0.643348 0.010402 1 U dxz 23 -0.431155 0.006971 1 U dxz 2636 29 0.798645 0.032020 1 U dxz 23 0.399059 0.015999 1 U dxz [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_ad_nwdft_4sb/ |
H A D | nwxc_ad_nwdft_4sb.out | 1836 30 1.720534 1 Sb dxz 24 -0.636581 1 Sb dxz 2241 30 1.758975 1 Sb dxz 24 -0.649732 1 Sb dxz 2348 36 1.772192 1 Sb dxz 30 -0.582534 1 Sb dxz 2814 30 1.800698 1 Sb dxz 24 -0.665176 1 Sb dxz 2944 36 1.642503 1 Sb dxz 30 -0.540241 1 Sb dxz 3005 30 1.783423 1 Sb dxz 24 -0.658534 1 Sb dxz 3419 30 1.794621 1 Sb dxz 24 -0.661602 1 Sb dxz 3709 36 1.799277 1 Sb dxz 30 -0.566011 1 Sb dxz 4226 30 1.718216 1 Sb dxz 24 -0.633183 1 Sb dxz 4301 36 1.770301 1 Sb dxz 30 -0.557210 1 Sb dxz [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_ad_nwdft_4sb/ |
H A D | nwxc_ad_nwdft_4sb.out | 1836 30 1.720534 1 Sb dxz 24 -0.636581 1 Sb dxz 2241 30 1.758975 1 Sb dxz 24 -0.649732 1 Sb dxz 2348 36 1.772192 1 Sb dxz 30 -0.582534 1 Sb dxz 2814 30 1.800698 1 Sb dxz 24 -0.665176 1 Sb dxz 2944 36 1.642503 1 Sb dxz 30 -0.540241 1 Sb dxz 3005 30 1.783423 1 Sb dxz 24 -0.658534 1 Sb dxz 3419 30 1.794621 1 Sb dxz 24 -0.661602 1 Sb dxz 3709 36 1.799277 1 Sb dxz 30 -0.566011 1 Sb dxz 4226 30 1.718216 1 Sb dxz 24 -0.633183 1 Sb dxz 4301 36 1.770301 1 Sb dxz 30 -0.557210 1 Sb dxz [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/xc/ |
H A D | xc_eval_basis.F | 790 d2ang(n,dxz,k2(dxz)) = fac2(dxz) * ang(n,k) 1052 d2chi(n,dxz,1) = drad(dxz,n) 1065 d2chi(n,dxz,1) = drad(dxz,n) 1579 v(dxz,Ax) = ang(n,Ax)*drad(dxz,n) 1585 v(dxz,Ay) = ang(n,Ay)*drad(dxz,n) 1591 v(dxz,Az) = ang(n,Az)*drad(dxz,n) 2191 d2chi(n,dxz,iang ) = d2chi(n,dxz,iang ) 2212 d2chi(n,dxz,iang+1) = d2chi(n,dxz,iang+1) 2233 d2chi(n,dxz,iang+2) = d2chi(n,dxz,iang+2) 2276 d2chi(n,dxz,iang ) = d2chi(n,dxz,iang ) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/xc/ |
H A D | xc_eval_basis.F | 790 d2ang(n,dxz,k2(dxz)) = fac2(dxz) * ang(n,k) 1052 d2chi(n,dxz,1) = drad(dxz,n) 1065 d2chi(n,dxz,1) = drad(dxz,n) 1579 v(dxz,Ax) = ang(n,Ax)*drad(dxz,n) 1585 v(dxz,Ay) = ang(n,Ay)*drad(dxz,n) 1591 v(dxz,Az) = ang(n,Az)*drad(dxz,n) 2191 d2chi(n,dxz,iang ) = d2chi(n,dxz,iang ) 2212 d2chi(n,dxz,iang+1) = d2chi(n,dxz,iang+1) 2233 d2chi(n,dxz,iang+2) = d2chi(n,dxz,iang+2) 2276 d2chi(n,dxz,iang ) = d2chi(n,dxz,iang ) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_mx_nwdft_4sb/ |
H A D | nwxc_mx_nwdft_4sb.out | 2466 30 1.825225 1 Sb dxz 24 -0.673939 1 Sb dxz 2898 30 1.814365 1 Sb dxz 24 -0.670225 1 Sb dxz 3097 30 -0.608515 1 Sb dxz 24 0.224696 1 Sb dxz 3104 30 1.720144 1 Sb dxz 24 -0.635168 1 Sb dxz 3498 30 1.646604 1 Sb dxz 24 -0.607034 1 Sb dxz 4115 30 1.657955 1 Sb dxz 24 -0.611254 1 Sb dxz 4428 36 1.714396 1 Sb dxz 30 -0.539614 1 Sb dxz 5688 36 1.713234 1 Sb dxz 30 -0.532337 1 Sb dxz 5998 30 1.768455 1 Sb dxz 24 -0.653291 1 Sb dxz 6188 30 1.763799 1 Sb dxz 24 -0.651314 1 Sb dxz [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_mx_nwdft_4sb/ |
H A D | nwxc_mx_nwdft_4sb.out | 2466 30 1.825225 1 Sb dxz 24 -0.673939 1 Sb dxz 2898 30 1.814365 1 Sb dxz 24 -0.670225 1 Sb dxz 3097 30 -0.608515 1 Sb dxz 24 0.224696 1 Sb dxz 3104 30 1.720144 1 Sb dxz 24 -0.635168 1 Sb dxz 3498 30 1.646604 1 Sb dxz 24 -0.607034 1 Sb dxz 4115 30 1.657955 1 Sb dxz 24 -0.611254 1 Sb dxz 4428 36 1.714396 1 Sb dxz 30 -0.539614 1 Sb dxz 5688 36 1.713234 1 Sb dxz 30 -0.532337 1 Sb dxz 5998 30 1.768455 1 Sb dxz 24 -0.653291 1 Sb dxz 6188 30 1.763799 1 Sb dxz 24 -0.651314 1 Sb dxz [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/dft_mo3co/ |
H A D | dft_mo3co.out | 1722 24 -0.407593 1 Mo dxz 30 -0.213783 1 Mo dxz 1800 30 2.123361 1 Mo dxz 24 -1.127228 1 Mo dxz 2001 24 1.357718 1 Mo dxz 30 0.418031 1 Mo dxz 2181 30 0.750597 1 Mo dxz 24 -0.398469 1 Mo dxz 2188 30 2.176178 1 Mo dxz 24 -1.155267 1 Mo dxz 2788 24 0.118616 1 Mo dxz 30 0.097593 1 Mo dxz 2817 24 -0.873845 1 Mo dxz 36 -0.743171 1 Mo dxz 3149 36 1.805721 1 Mo dxz 24 -0.588659 1 Mo dxz 3218 24 -1.186328 1 Mo dxz 36 -0.922770 1 Mo dxz 3869 69 -0.188193 2 Mo dxz 108 0.178582 3 Mo dxz [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/dft_mo3co/ |
H A D | dft_mo3co.out | 1722 24 -0.407593 1 Mo dxz 30 -0.213783 1 Mo dxz 1800 30 2.123361 1 Mo dxz 24 -1.127228 1 Mo dxz 2001 24 1.357718 1 Mo dxz 30 0.418031 1 Mo dxz 2181 30 0.750597 1 Mo dxz 24 -0.398469 1 Mo dxz 2188 30 2.176178 1 Mo dxz 24 -1.155267 1 Mo dxz 2788 24 0.118616 1 Mo dxz 30 0.097593 1 Mo dxz 2817 24 -0.873845 1 Mo dxz 36 -0.743171 1 Mo dxz 3149 36 1.805721 1 Mo dxz 24 -0.588659 1 Mo dxz 3218 24 -1.186328 1 Mo dxz 36 -0.922770 1 Mo dxz 3869 69 -0.188193 2 Mo dxz 108 0.178582 3 Mo dxz [all …]
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