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nosegment gone

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This commit is contained in:
Edoardo Apra 2014-09-04 17:22:30 +00:00
parent c1e0338e9b
commit 4f07f18843
2 changed files with 520 additions and 444 deletions
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6
QA/tests/pbo_nesc1e/pbo_nesc1e.nw
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@ -8,7 +8,7 @@ geometry units angstrom autosym nuc fi
O 0.0 0.0 1.90
end
basis fw noprint spherical nosegment rel
basis fw noprint spherical rel
Pb s
5.7879047E+07 6.52741623860E-04 -2.61315016719E-04 1.25968879898E-04 6.35981894715E-05 -2.85302294595E-05 -9.58647006059E-06
1.4727786E+07 1.48731118495E-03 -5.96581941121E-04 2.87730260143E-04 1.45140379947E-04 -6.51168739482E-05 -2.18724452492E-05
@ -120,7 +120,7 @@ basis fw noprint spherical nosegment rel
3.3200000E-01 1.00000000000E+00
end
basis large noprint spherical nosegment rel
basis large noprint spherical rel
Pb s
5.7879047E+07 2.48942575447E-04 -9.80993661737E-05 4.72099579003E-05 2.38142285075E-05 -1.06827341188E-05 -3.58882348763E-06
1.4727786E+07 6.14387400786E-04 -2.43121342470E-04 1.17103684470E-04 5.90654170776E-05 -2.65001639909E-05 -8.90247826636E-06
@ -232,7 +232,7 @@ basis large noprint spherical nosegment rel
3.3200000E-01 9.99984531795E-01
end
basis small noprint spherical nosegment rel
basis small noprint spherical rel
Pb s
5.7879047E+07 6.21380765627E-06 -2.44142075730E-06 1.17398660897E-06 5.92383775918E-07 -2.65675164966E-07 -8.92557455280E-08
1.4727786E+07 4.24957329070E-05 -1.67050038505E-05 8.03982489747E-06 4.05244786883E-06 -1.81837494760E-06 -6.10834560369E-07

958
QA/tests/pbo_nesc1e/pbo_nesc1e.out
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