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updates
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8 changed files with 3112 additions and 2933 deletions
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@ -42,7 +42,7 @@ dft
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grid xfine
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direct
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xc becke88 perdew86
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convergence energy 1e-8 diis 80 ncyds 80 damp 0
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convergence energy 1e-8
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end
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task dft property
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Load diff
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@ -49,7 +49,7 @@ mult 2
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grid xfine
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direct
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xc becke88 perdew86
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convergence energy 1e-8 diis 80 ncyds 80 damp 0
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convergence energy 1e-8
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end
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task dft property
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File diff suppressed because it is too large
Load diff
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@ -33,7 +33,7 @@ mult 2
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grid xfine
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direct
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xc becke88 perdew86
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convergence energy 1e-8 diis 80 ncyds 80 damp 0
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convergence energy 1e-8
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end
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task dft property
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File diff suppressed because it is too large
Load diff
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@ -42,7 +42,7 @@ mult 2
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grid xfine
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direct
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xc b3lyp
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convergence energy 1e-8 diis 80 ncyds 80 damp 0
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convergence energy 1e-8
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end
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task dft property
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File diff suppressed because it is too large
Load diff
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