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LRIGPW: auxiliary basis sets
svn-origin-rev: 17638
This commit is contained in:
Dorothea Golze
parent
c392e0f9f1
commit
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3 changed files with 536 additions and 1 deletions
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data/BASIS_LRIGPW_AUXMOLOPT
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data/BASIS_LRIGPW_AUXMOLOPT
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# ============================================================================================
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# Auxiliary basis sets for LRIGPW
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#
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# LRIGPW: local resolution-of-identity (LRI) within the Gaussian and plane waves scheme (GPW)
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# The LRIGPW auxiliary basis sets are tailored for the respective MOLOPT basis sets given in
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# the BASIS_MOLOPT file. For example, the LRI-DZVP-MOLOPT-GTH-MEDIUM auxiliary basis sets has
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# been designed for usage with the orbital basis set DZVP-MOLOPT-GTH, but is usually also
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# sufficient for the TZV2P-MOLOPT-GTH basis set.
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# =============================================================================================
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H LRI-DZVP-MOLOPT-GTH-MEDIUM
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10
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2 0 0 1 1
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22.956000679816 1.0
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2 0 1 1 1 1
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11.437045132575 1.0 1.0
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2 0 2 1 1 1 1
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5.698118029748 1.0 1.0 1.0
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2 0 2 1 1 1 1
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2.838893149810 1.0 1.0 1.0
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2 0 3 1 1 1 1 1
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1.414381779030 1.0 1.0 1.0 1.0
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2 0 3 1 1 1 1 1
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0.704667527549 1.0 1.0 1.0 1.0
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2 0 3 1 1 1 1 1
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0.351076584656 1.0 1.0 1.0 1.0
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2 0 3 1 1 1 1 1
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0.174911945670 1.0 1.0 1.0 1.0
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2 0 3 1 1 1 1 1
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0.087143916955 1.0 1.0 1.0 1.0
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2 0 3 1 1 1 1 1
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0.043416487268 1.0 1.0 1.0 1.0
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H LRI-DZVP-MOLOPT-GTH-MEDIUM-PLUS
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10
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2 0 0 1 1
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22.956000679816 1.0
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2 0 1 1 1 1
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11.437045132575 1.0 1.0
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2 0 2 1 1 1 1
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5.698118029748 1.0 1.0 1.0
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2 0 3 1 1 1 1 1
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2.838893149810 1.0 1.0 1.0 1.0
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2 0 4 1 1 1 1 1 1
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1.414381779030 1.0 1.0 1.0 1.0 1.0
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2 0 4 1 1 1 1 1 1
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0.704667527549 1.0 1.0 1.0 1.0 1.0
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2 0 4 1 1 1 1 1 1
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0.351076584656 1.0 1.0 1.0 1.0 1.0
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2 0 4 1 1 1 1 1 1
|
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0.174911945670 1.0 1.0 1.0 1.0 1.0
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2 0 4 1 1 1 1 1 1
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0.087143916955 1.0 1.0 1.0 1.0 1.0
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2 0 4 1 1 1 1 1 1
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0.043416487268 1.0 1.0 1.0 1.0 1.0
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B LRI-DZVP-MOLOPT-SR-GTH-MEDIUM
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10
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2 0 0 1 1
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6.106888146994 1.0
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2 0 1 1 1 1
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4.184422872733 1.0 1.0
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2 0 2 1 1 1 1
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2.867154982438 1.0 1.0 1.0
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2 0 3 1 1 1 1 1
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1.964566666264 1.0 1.0 1.0 1.0
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2 0 4 1 1 1 1 1 1
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1.346115647683 1.0 1.0 1.0 1.0 1.0
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2 0 4 1 1 1 1 1 1
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0.922354719774 1.0 1.0 1.0 1.0 1.0
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2 0 4 1 1 1 1 1 1
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0.631994903672 1.0 1.0 1.0 1.0 1.0
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2 0 4 1 1 1 1 1 1
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0.433041160526 1.0 1.0 1.0 1.0 1.0
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2 0 4 1 1 1 1 1 1
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0.296718605830 1.0 1.0 1.0 1.0 1.0
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2 0 4 1 1 1 1 1 1
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0.203310768286 1.0 1.0 1.0 1.0 1.0
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C LRI-DZVP-MOLOPT-GTH-MEDIUM
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15
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2 0 0 1 1
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12.265249535796 1.0
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2 0 0 1 1
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8.393323897961 1.0
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2 0 1 1 1 1
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5.743697741369 1.0 1.0
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2 0 2 1 1 1 1
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3.930512410253 1.0 1.0 1.0
|
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2 0 3 1 1 1 1 1
|
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2.689718105443 1.0 1.0 1.0 1.0
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2 0 3 1 1 1 1 1
|
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1.840620950051 1.0 1.0 1.0 1.0
|
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2 0 4 1 1 1 1 1 1
|
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1.259568976731 1.0 1.0 1.0 1.0 1.0
|
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2 0 4 1 1 1 1 1 1
|
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0.861944990411 1.0 1.0 1.0 1.0 1.0
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2 0 4 1 1 1 1 1 1
|
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0.589843970612 1.0 1.0 1.0 1.0 1.0
|
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2 0 4 1 1 1 1 1 1
|
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0.403640503209 1.0 1.0 1.0 1.0 1.0
|
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2 0 4 1 1 1 1 1 1
|
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0.276218227104 1.0 1.0 1.0 1.0 1.0
|
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2 0 4 1 1 1 1 1 1
|
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0.189020944078 1.0 1.0 1.0 1.0 1.0
|
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2 0 4 1 1 1 1 1 1
|
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0.129350324469 1.0 1.0 1.0 1.0 1.0
|
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2 0 4 1 1 1 1 1 1
|
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0.088516680105 1.0 1.0 1.0 1.0 1.0
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2 0 4 1 1 1 1 1 1
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0.060573506012 1.0 1.0 1.0 1.0 1.0
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N LRI-DZVP-MOLOPT-GTH-MEDIUM
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15
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2 0 0 1 1
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18.085460794596 1.0
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2 0 0 1 1
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12.261342381151 1.0
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2 0 1 1 1 1
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8.312783328846 1.0 1.0
|
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2 0 2 1 1 1 1
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5.635791296275 1.0 1.0 1.0
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2 0 3 1 1 1 1 1
|
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3.820879515162 1.0 1.0 1.0 1.0
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2 0 3 1 1 1 1 1
|
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2.590429542527 1.0 1.0 1.0 1.0
|
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2 0 4 1 1 1 1 1 1
|
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1.756225284825 1.0 1.0 1.0 1.0 1.0
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2 0 4 1 1 1 1 1 1
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1.190662475247 1.0 1.0 1.0 1.0 1.0
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2 0 4 1 1 1 1 1 1
|
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0.807229654538 1.0 1.0 1.0 1.0 1.0
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2 0 4 1 1 1 1 1 1
|
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0.547274923593 1.0 1.0 1.0 1.0 1.0
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2 0 4 1 1 1 1 1 1
|
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0.371034240764 1.0 1.0 1.0 1.0 1.0
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2 0 4 1 1 1 1 1 1
|
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0.251548905102 1.0 1.0 1.0 1.0 1.0
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2 0 4 1 1 1 1 1 1
|
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0.170541811795 1.0 1.0 1.0 1.0 1.0
|
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2 0 4 1 1 1 1 1 1
|
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0.115621690178 1.0 1.0 1.0 1.0 1.0
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2 0 4 1 1 1 1 1 1
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0.078387669856 1.0 1.0 1.0 1.0 1.0
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O LRI-DZVP-MOLOPT-GTH-MEDIUM
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15
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2 0 0 1 1
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24.031909411024 1.0
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2 0 0 1 1
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16.167926705922 1.0
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2 0 1 1 1 1
|
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10.877281929506 1.0 1.0
|
||||
2 0 2 1 1 1 1
|
||||
7.317899463920 1.0 1.0 1.0
|
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2 0 3 1 1 1 1 1
|
||||
4.923256831173 1.0 1.0 1.0 1.0
|
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2 0 3 1 1 1 1 1
|
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3.312215198528 1.0 1.0 1.0 1.0
|
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2 0 4 1 1 1 1 1 1
|
||||
2.228356126354 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
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1.499169204968 1.0 1.0 1.0 1.0 1.0
|
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2 0 4 1 1 1 1 1 1
|
||||
1.008594756710 1.0 1.0 1.0 1.0 1.0
|
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2 0 4 1 1 1 1 1 1
|
||||
0.678551413605 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.456508441910 1.0 1.0 1.0 1.0 1.0
|
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2 0 4 1 1 1 1 1 1
|
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0.307124785767 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.206624073890 1.0 1.0 1.0 1.0 1.0
|
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2 0 4 1 1 1 1 1 1
|
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0.139010297734 1.0 1.0 1.0 1.0 1.0
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2 0 4 1 1 1 1 1 1
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0.093521836600 1.0 1.0 1.0 1.0 1.0
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F LRI-DZVP-MOLOPT-GTH-MEDIUM
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15
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2 0 0 1 1
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30.051345530254 1.0
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2 0 0 1 1
|
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19.938448805906 1.0
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2 0 1 1 1 1
|
||||
13.228750119875 1.0 1.0
|
||||
2 0 1 1 1 1
|
||||
8.777003238198 1.0 1.0
|
||||
2 0 2 1 1 1 1
|
||||
5.823360872741 1.0 1.0 1.0
|
||||
2 0 3 1 1 1 1 1
|
||||
3.863679998041 1.0 1.0 1.0 1.0
|
||||
2 0 3 1 1 1 1 1
|
||||
2.563472100302 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
1.700810939922 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
1.128453027836 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.748705341754 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.496750573522 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.329583774194 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.218672045896 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.145084398567 1.0 1.0 1.0 1.0 1.0
|
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2 0 4 1 1 1 1 1 1
|
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0.096260510214 1.0 1.0 1.0 1.0 1.0
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Cl LRI-DZVP-MOLOPT-GTH-MEDIUM
|
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15
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2 0 0 1 1
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9.154068388220 1.0
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2 0 0 1 1
|
||||
6.912319085635 1.0
|
||||
2 0 1 1 1 1
|
||||
5.219554094999 1.0 1.0
|
||||
2 0 1 1 1 1
|
||||
3.941332078728 1.0 1.0
|
||||
2 0 2 1 1 1 1
|
||||
2.976135177849 1.0 1.0 1.0
|
||||
2 0 3 1 1 1 1 1
|
||||
2.247306347170 1.0 1.0 1.0 1.0
|
||||
2 0 3 1 1 1 1 1
|
||||
1.696961164809 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
1.281390584998 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.967589515524 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.730635515442 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.551709426219 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.416600732575 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.314578947059 1.0 1.0 1.0 1.0 1.0
|
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2 0 4 1 1 1 1 1 1
|
||||
0.237541382419 1.0 1.0 1.0 1.0 1.0
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2 0 4 1 1 1 1 1 1
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0.179369626890 1.0 1.0 1.0 1.0 1.0
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Br LRI-DZVP-MOLOPT-SR-GTH-MEDIUM
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12
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2 0 0 1 1
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3.474785476240 1.0
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2 0 1 1 1 1
|
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2.716635367517 1.0 1.0
|
||||
2 0 2 1 1 1 1
|
||||
2.123903121648 1.0 1.0 1.0
|
||||
2 0 3 1 1 1 1 1
|
||||
1.660496849921 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
1.298199414321 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
1.014950265894 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.793502162206 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.620370970464 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.485014609065 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.379191132736 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.296456874614 1.0 1.0 1.0 1.0 1.0
|
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2 0 4 1 1 1 1 1 1
|
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0.231774086782 1.0 1.0 1.0 1.0 1.0
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H LRI-DZVP-MOLOPT-GTH-LARGE
|
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10
|
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2 0 2 1 1 1 1
|
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22.956000679816 1.0 1.0 1.0
|
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2 0 2 1 1 1 1
|
||||
11.437045132575 1.0 1.0 1.0
|
||||
2 0 2 1 1 1 1
|
||||
5.698118029748 1.0 1.0 1.0
|
||||
2 0 3 1 1 1 1 1
|
||||
2.838893149810 1.0 1.0 1.0 1.0
|
||||
2 0 3 1 1 1 1 1
|
||||
1.414381779030 1.0 1.0 1.0 1.0
|
||||
2 0 3 1 1 1 1 1
|
||||
0.704667527549 1.0 1.0 1.0 1.0
|
||||
2 0 3 1 1 1 1 1
|
||||
0.351076584656 1.0 1.0 1.0 1.0
|
||||
2 0 3 1 1 1 1 1
|
||||
0.174911945670 1.0 1.0 1.0 1.0
|
||||
2 0 3 1 1 1 1 1
|
||||
0.087143916955 1.0 1.0 1.0 1.0
|
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2 0 3 1 1 1 1 1
|
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0.043416487268 1.0 1.0 1.0 1.0
|
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C LRI-DZVP-MOLOPT-GTH-LARGE
|
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15
|
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2 0 4 1 1 1 1 1 1
|
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12.265249535796 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
8.393323897961 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
5.743697741369 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
3.930512410253 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
2.689718105443 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
1.840620950051 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
1.259568976731 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.861944990411 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.589843970612 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.403640503209 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.276218227104 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.189020944078 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.129350324469 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.088516680105 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.060573506012 1.0 1.0 1.0 1.0 1.0
|
||||
N LRI-DZVP-MOLOPT-GTH-LARGE
|
||||
15
|
||||
2 0 4 1 1 1 1 1 1
|
||||
18.085460794596 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
12.261342381151 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
8.312783328846 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
5.635791296275 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
3.820879515162 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
2.590429542527 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
1.756225284825 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
1.190662475247 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.807229654538 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.547274923593 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.371034240764 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.251548905102 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.170541811795 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.115621690178 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.078387669856 1.0 1.0 1.0 1.0 1.0
|
||||
O LRI-DZVP-MOLOPT-GTH-LARGE
|
||||
15
|
||||
2 0 4 1 1 1 1 1 1
|
||||
24.031909411024 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
16.167926705922 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
10.877281929506 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
7.317899463920 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
4.923256831173 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
3.312215198528 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
2.228356126354 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
1.499169204968 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
1.008594756710 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.678551413605 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.456508441910 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.307124785767 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.206624073890 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.139010297734 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.093521836600 1.0 1.0 1.0 1.0 1.0
|
||||
F LRI-DZVP-MOLOPT-GTH-LARGE
|
||||
15
|
||||
2 0 4 1 1 1 1 1 1
|
||||
30.051345530254 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
19.938448805906 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
13.228750119875 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
8.777003238198 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
5.823360872741 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
3.863679998041 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
2.563472100302 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
1.700810939922 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
1.128453027836 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.748705341754 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.496750573522 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.329583774194 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.218672045896 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.145084398567 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.096260510214 1.0 1.0 1.0 1.0 1.0
|
||||
Cl LRI-DZVP-MOLOPT-GTH-LARGE
|
||||
15
|
||||
2 0 4 1 1 1 1 1 1
|
||||
9.154068388220 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
6.912319085635 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
5.219554094999 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
3.941332078728 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
2.976135177849 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
2.247306347170 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
1.696961164809 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
1.281390584998 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.967589515524 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.730635515442 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.551709426219 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.416600732575 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.314578947059 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.237541382419 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.179369626890 1.0 1.0 1.0 1.0 1.0
|
||||
Br LRI-DZVP-MOLOPT-SR-GTH-LARGE
|
||||
12
|
||||
2 0 4 1 1 1 1 1 1
|
||||
3.474785476240 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
2.716635367517 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
2.123903121648 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
1.660496849921 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
1.298199414321 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
1.014950265894 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.793502162206 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.620370970464 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.485014609065 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.379191132736 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.296456874614 1.0 1.0 1.0 1.0 1.0
|
||||
2 0 4 1 1 1 1 1 1
|
||||
0.231774086782 1.0 1.0 1.0 1.0 1.0
|
||||
|
||||
64
tests/QS/regtest-lrigpw/H2O_lri_molopt.inp
Normal file
64
tests/QS/regtest-lrigpw/H2O_lri_molopt.inp
Normal file
|
|
@ -0,0 +1,64 @@
|
|||
&GLOBAL
|
||||
PROJECT H2O_lrigpw_molopt
|
||||
RUN_TYPE ENERGY_FORCE
|
||||
PRINT_LEVEL MEDIUM
|
||||
&END GLOBAL
|
||||
&FORCE_EVAL
|
||||
METHOD Quickstep
|
||||
&DFT
|
||||
CHARGE 0
|
||||
BASIS_SET_FILE_NAME BASIS_MOLOPT
|
||||
BASIS_SET_FILE_NAME BASIS_LRIGPW_AUXMOLOPT
|
||||
POTENTIAL_FILE_NAME POTENTIAL
|
||||
&MGRID
|
||||
CUTOFF 300
|
||||
REL_CUTOFF 40
|
||||
&END MGRID
|
||||
&POISSON
|
||||
PERIODIC NONE
|
||||
POISSON_SOLVER MT
|
||||
&END
|
||||
&QS
|
||||
METHOD LRIGPW
|
||||
&LRIGPW
|
||||
SHG_LRI_INTEGRALS
|
||||
&END
|
||||
&END QS
|
||||
&SCF
|
||||
SCF_GUESS ATOMIC
|
||||
MAX_SCF 3
|
||||
EPS_SCF 1.0E-6
|
||||
&DIAGONALIZATION
|
||||
&END
|
||||
&END SCF
|
||||
&XC
|
||||
&XC_FUNCTIONAL PBE
|
||||
&END XC_FUNCTIONAL
|
||||
&END XC
|
||||
&END DFT
|
||||
&SUBSYS
|
||||
&CELL
|
||||
ABC 10.0 10.0 10.0
|
||||
PERIODIC NONE
|
||||
&END CELL
|
||||
&COORD
|
||||
O -1.4052885749141482 1.4052885749141482 1.3390082449865897
|
||||
H -0.4620645455670112 1.5526157777219627 1.5268989388501466
|
||||
H -1.5526157777219627 0.4620645455670112 1.5268989388501466
|
||||
&END COORD
|
||||
&TOPOLOGY
|
||||
&CENTER_COORDINATES
|
||||
&END
|
||||
&END
|
||||
&KIND H
|
||||
BASIS_SET DZVP-MOLOPT-GTH
|
||||
POTENTIAL GTH-PBE-q1
|
||||
LRI_BASIS_SET LRI-DZVP-MOLOPT-GTH-MEDIUM
|
||||
&END KIND
|
||||
&KIND O
|
||||
BASIS_SET DZVP-MOLOPT-GTH
|
||||
POTENTIAL GTH-PBE-q6
|
||||
LRI_BASIS_SET LRI-DZVP-MOLOPT-GTH-MEDIUM
|
||||
&END KIND
|
||||
&END SUBSYS
|
||||
&END FORCE_EVAL
|
||||
|
|
@ -7,11 +7,12 @@
|
|||
# LRIGPW
|
||||
H2He_tz2p_lri.inp 1 1e-11 -3.8550573128716898
|
||||
H2_tz2p_lri_diag.inp 1 8e-12 -1.05776908391943
|
||||
H2_tz2p_lri_ot.inp 1 2e-11 -1.10263848158573
|
||||
H2_tz2p_lri_ot.inp 1 2e-11 -1.10263848158573
|
||||
O2_opt_lribas.inp 46 1.0E-14 0.0001055025
|
||||
O2_opt_lribas_contract.inp 46 1.0E-14 0.0107132670
|
||||
O2_debug_ints.inp 0
|
||||
H2O_lri_stress.inp 1 6e-13 -17.149977604935881
|
||||
H2O_lri_inv_autoselect.inp 1 6e-13 -17.14529622618297
|
||||
H2O_lri_shg.inp 1 2e-13 -10.250906137325609
|
||||
H2O_lri_molopt.inp 1 1e-08 -17.16069016913325
|
||||
#EOF
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue