mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-21 06:25:21 -04:00
97f303e6f8
automatically be expanded to include useful information about the checkin (including the file's revision number). With the switch over to SVN this was lost because SVN only does this expansion if you explicitly ask for it (for every single file). I have added a script to the contrib directory that sets the appropriate property to get SVN to do this expansion. This script will make it easy to do this every time new source files are added. It is called svn_expand_Id, the script contains some comments that explain the issue and how it addresses this. This checkin sets this property for a subset of the relevant files (trying to commit all files at once failed with svn crashing). In future the script will only affect those files for which the property was not set before.
487 lines
11 KiB
Text
487 lines
11 KiB
Text
# $Id$
|
|
basis "Ga_dyall_relctz(fi/sf/sc)" SPHERICAL
|
|
Ga s
|
|
4.6490484E+00 9.99721619339E-01
|
|
Ga s
|
|
1.0334967E+00 9.99938092104E-01
|
|
Ga p
|
|
4.6647558E+00 9.99534614632E-01
|
|
Ga p
|
|
9.6215673E-01 9.99903948098E-01
|
|
Ga d
|
|
1.6847539E+00 9.99764592444E-01
|
|
Ga d
|
|
7.2419109E-01 9.99898786721E-01
|
|
Ga f
|
|
7.5369093E+00 9.98648592840E-01
|
|
Ga f
|
|
2.1060908E+00 9.99621732874E-01
|
|
Ga g
|
|
4.7359385E+00 9.98961554858E-01
|
|
end
|
|
basis "Ge_dyall_relctz(fi/sf/sc)" SPHERICAL
|
|
Ge s
|
|
5.3065231E+00 9.99682271908E-01
|
|
Ge s
|
|
1.2009639E+00 9.99928061828E-01
|
|
Ge p
|
|
5.2753715E+00 9.99473750969E-01
|
|
Ge p
|
|
1.1148465E+00 9.99888708031E-01
|
|
Ge d
|
|
2.0377902E+00 9.99715287512E-01
|
|
Ge d
|
|
8.9490325E-01 9.99874933049E-01
|
|
Ge f
|
|
8.7151913E+00 9.98437888637E-01
|
|
Ge f
|
|
2.4971905E+00 9.99551543151E-01
|
|
Ge g
|
|
5.4849233E+00 9.98797665461E-01
|
|
end
|
|
basis "As_dyall_relctz(fi/sf/sc)" SPHERICAL
|
|
As s
|
|
5.8185590E+00 9.99651632147E-01
|
|
As s
|
|
1.3530898E+00 9.99918950703E-01
|
|
As p
|
|
5.8854456E+00 9.99412954027E-01
|
|
As p
|
|
1.2723437E+00 9.99872988976E-01
|
|
As d
|
|
2.4009519E+00 9.99664577215E-01
|
|
As d
|
|
1.0714111E+00 9.99850271612E-01
|
|
As f
|
|
9.9448366E+00 9.98218162654E-01
|
|
As f
|
|
2.9080291E+00 9.99477829221E-01
|
|
As g
|
|
6.2740828E+00 9.98625085361E-01
|
|
end
|
|
basis "Se_dyall_relctz(fi/sf/sc)" SPHERICAL
|
|
Se s
|
|
6.4431638E+00 9.99614260744E-01
|
|
Se s
|
|
1.5255917E+00 9.99908619570E-01
|
|
Se p
|
|
6.4592306E+00 9.99355785110E-01
|
|
Se p
|
|
1.4250047E+00 9.99857753405E-01
|
|
Se d
|
|
2.7775895E+00 9.99611994553E-01
|
|
Se d
|
|
1.2551777E+00 9.99824598206E-01
|
|
Se f
|
|
1.1227608E+01 9.97989120958E-01
|
|
Se f
|
|
3.3389725E+00 9.99400528131E-01
|
|
Se g
|
|
7.1028711E+00 9.98443949395E-01
|
|
end
|
|
basis "Br_dyall_relctz(fi/sf/sc)" SPHERICAL
|
|
Br s
|
|
7.1037123E+00 9.99574743991E-01
|
|
Br s
|
|
1.7075542E+00 9.99897722233E-01
|
|
Br p
|
|
6.9750964E+00 9.99304396556E-01
|
|
Br p
|
|
1.5652232E+00 9.99843760296E-01
|
|
Br d
|
|
3.1696434E+00 9.99557269738E-01
|
|
Br d
|
|
1.4470359E+00 9.99797796781E-01
|
|
Br f
|
|
1.2565034E+01 9.97750513007E-01
|
|
Br f
|
|
3.7904434E+00 9.99319566983E-01
|
|
Br g
|
|
7.9713062E+00 9.98254269754E-01
|
|
end
|
|
basis "Kr_dyall_relctz(fi/sf/sc)" SPHERICAL
|
|
Kr s
|
|
7.7511456E+00 9.99536017065E-01
|
|
Kr s
|
|
1.8926343E+00 9.99886638609E-01
|
|
Kr p
|
|
7.4305654E+00 9.99259032073E-01
|
|
Kr p
|
|
1.6878330E+00 9.99831525004E-01
|
|
Kr d
|
|
3.5784854E+00 9.99500212540E-01
|
|
Kr d
|
|
1.6476002E+00 9.99769781800E-01
|
|
Kr f
|
|
1.3958320E+01 9.97502147989E-01
|
|
Kr f
|
|
4.2627593E+00 9.99234891908E-01
|
|
Kr g
|
|
8.8795144E+00 9.98056035732E-01
|
|
end
|
|
basis "In_dyall_relctz(fi/sf/sc)" SPHERICAL
|
|
In s
|
|
2.7148896E+00 9.99837402527E-01
|
|
In s
|
|
6.9570714E-01 9.99958324719E-01
|
|
In p
|
|
3.1249486E+00 9.99688152992E-01
|
|
In p
|
|
7.0335611E-01 9.99929780985E-01
|
|
In d
|
|
8.9921531E-01 9.99874330549E-01
|
|
In d
|
|
4.1863699E-01 9.99941486799E-01
|
|
In f
|
|
3.0213357E+00 9.99457502682E-01
|
|
In f
|
|
1.0048778E+00 9.99819456152E-01
|
|
In g
|
|
2.0400713E+00 9.99552219670E-01
|
|
end
|
|
basis "Sn_dyall_relctz(fi/sf/sc)" SPHERICAL
|
|
Sn s
|
|
2.9689790E+00 9.99822189519E-01
|
|
Sn s
|
|
7.8022235E-01 9.99953262372E-01
|
|
Sn p
|
|
3.4476110E+00 9.99655972718E-01
|
|
Sn p
|
|
7.9385513E-01 9.99920747318E-01
|
|
Sn d
|
|
1.0405931E+00 9.99854577300E-01
|
|
Sn d
|
|
4.9221680E-01 9.99931203713E-01
|
|
Sn f
|
|
3.3910620E+00 9.99391185897E-01
|
|
Sn f
|
|
1.1563711E+00 9.99792247469E-01
|
|
Sn g
|
|
2.2928109E+00 9.99496793277E-01
|
|
end
|
|
basis "Sb_dyall_relctz(fi/sf/sc)" SPHERICAL
|
|
Sb s
|
|
3.2551480E+00 9.99805056768E-01
|
|
Sb s
|
|
8.7089572E-01 9.99947831256E-01
|
|
Sb p
|
|
3.7898819E+00 9.99621840718E-01
|
|
Sb p
|
|
8.9297270E-01 9.99910853665E-01
|
|
Sb d
|
|
1.1819324E+00 9.99834830787E-01
|
|
Sb d
|
|
5.6577746E-01 9.99920923667E-01
|
|
Sb f
|
|
3.7715121E+00 9.99322961432E-01
|
|
Sb f
|
|
1.3121789E+00 9.99764266557E-01
|
|
Sb g
|
|
2.5522094E+00 9.99439917595E-01
|
|
end
|
|
basis "Te_dyall_relctz(fi/sf/sc)" SPHERICAL
|
|
Te s
|
|
3.4636180E+00 9.99792576448E-01
|
|
Te s
|
|
9.4966757E-01 9.99943113096E-01
|
|
Te p
|
|
4.1273666E+00 9.99588189940E-01
|
|
Te p
|
|
9.9257545E-01 9.99900911922E-01
|
|
Te d
|
|
1.3258931E+00 9.99814719398E-01
|
|
Te d
|
|
6.4062520E-01 9.99910464126E-01
|
|
Te f
|
|
4.1644642E+00 9.99252511865E-01
|
|
Te f
|
|
1.4729437E+00 9.99735398261E-01
|
|
Te g
|
|
2.8186898E+00 9.99381500748E-01
|
|
end
|
|
basis "I_dyall_relctz(fi/sf/sc)" SPHERICAL
|
|
I s
|
|
3.7685525E+00 9.99774322123E-01
|
|
I s
|
|
1.0477282E+00 9.99937239714E-01
|
|
I p
|
|
4.4589051E+00 9.99555135856E-01
|
|
I p
|
|
1.0911480E+00 9.99891073340E-01
|
|
I d
|
|
1.4742997E+00 9.99793988390E-01
|
|
I d
|
|
7.1777079E-01 9.99899683869E-01
|
|
I f
|
|
4.5712094E+00 9.99179607444E-01
|
|
I f
|
|
1.6391359E+00 9.99705558376E-01
|
|
I g
|
|
3.0926116E+00 9.99321464858E-01
|
|
end
|
|
basis "Xe_dyall_relctz(fi/sf/sc)" SPHERICAL
|
|
Xe s
|
|
3.9621360E+00 9.99762734206E-01
|
|
Xe s
|
|
1.1232490E+00 9.99932716442E-01
|
|
Xe p
|
|
4.7670934E+00 9.99524413144E-01
|
|
Xe p
|
|
1.1848294E+00 9.99881723262E-01
|
|
Xe d
|
|
1.6261092E+00 9.99772783557E-01
|
|
Xe d
|
|
7.9665905E-01 9.99888660507E-01
|
|
Xe f
|
|
4.9935654E+00 9.99103924354E-01
|
|
Xe f
|
|
1.8115954E+00 9.99674596454E-01
|
|
Xe g
|
|
3.3742905E+00 9.99259741805E-01
|
|
end
|
|
basis "Hf_dyall_relctz(fi/sf/sc)" SPHERICAL
|
|
Hf s
|
|
1.6270301E+00 9.99902544592E-01
|
|
Hf s
|
|
4.1619725E-01 9.99975067616E-01
|
|
Hf p
|
|
1.4848477E+00 9.99851781284E-01
|
|
Hf p
|
|
3.2629784E-01 9.99967422195E-01
|
|
Hf d
|
|
1.4526960E+00 9.99797006132E-01
|
|
Hf f
|
|
1.3915173E+00 9.99750019507E-01
|
|
end
|
|
basis "Ta_dyall_relctz(fi/sf/sc)" SPHERICAL
|
|
Ta s
|
|
1.7468223E+00 9.99895370607E-01
|
|
Ta s
|
|
4.5228967E-01 9.99972905594E-01
|
|
Ta p
|
|
1.5835042E+00 9.99841935993E-01
|
|
Ta p
|
|
3.5086742E-01 9.99964969299E-01
|
|
Ta d
|
|
1.4619783E+00 9.99795709515E-01
|
|
Ta f
|
|
1.7476133E+00 9.99686082887E-01
|
|
end
|
|
basis "W_dyall_relctz(fi/sf/sc)" SPHERICAL
|
|
W s
|
|
1.8497350E+00 9.99889207621E-01
|
|
W s
|
|
4.8522906E-01 9.99970932458E-01
|
|
W p
|
|
1.6864110E+00 9.99831666909E-01
|
|
W p
|
|
3.7558367E-01 9.99962501780E-01
|
|
W d
|
|
1.5267295E+00 9.99786664792E-01
|
|
W f
|
|
2.0720082E+00 9.99627850395E-01
|
|
end
|
|
basis "Re_dyall_relctz(fi/sf/sc)" SPHERICAL
|
|
Re s
|
|
1.9499513E+00 9.99883206236E-01
|
|
Re s
|
|
5.1495379E-01 9.99969151899E-01
|
|
Re p
|
|
1.7930583E+00 9.99821024938E-01
|
|
Re p
|
|
4.0044557E-01 9.99960019743E-01
|
|
Re d
|
|
1.6145071E+00 9.99774404085E-01
|
|
Re f
|
|
2.3798928E+00 9.99572592503E-01
|
|
end
|
|
basis "Os_dyall_relctz(fi/sf/sc)" SPHERICAL
|
|
Os s
|
|
2.0694323E+00 9.99876051361E-01
|
|
Os s
|
|
5.4807190E-01 9.99967168084E-01
|
|
Os p
|
|
1.9037832E+00 9.99809976493E-01
|
|
Os p
|
|
4.2579543E-01 9.99957489013E-01
|
|
Os d
|
|
1.7141857E+00 9.99760481683E-01
|
|
Os f
|
|
2.6748549E+00 9.99519663753E-01
|
|
end
|
|
basis "Ir_dyall_relctz(fi/sf/sc)" SPHERICAL
|
|
Ir s
|
|
2.1972199E+00 9.99868399259E-01
|
|
Ir s
|
|
5.8138151E-01 9.99965172812E-01
|
|
Ir p
|
|
2.0181185E+00 9.99798568225E-01
|
|
Ir p
|
|
4.5150523E-01 9.99954922372E-01
|
|
Ir d
|
|
1.8206201E+00 9.99745616432E-01
|
|
Ir f
|
|
2.9606750E+00 9.99468384672E-01
|
|
end
|
|
basis "Pt_dyall_relctz(fi/sf/sc)" SPHERICAL
|
|
Pt s
|
|
2.3215774E+00 9.99860952748E-01
|
|
Pt s
|
|
6.1787286E-01 9.99962986967E-01
|
|
Pt p
|
|
2.1364907E+00 9.99786757641E-01
|
|
Pt p
|
|
4.7781654E-01 9.99952295704E-01
|
|
Pt d
|
|
1.9319288E+00 9.99730071208E-01
|
|
Pt f
|
|
3.2414968E+00 9.99418011174E-01
|
|
end
|
|
basis "Au_dyall_relctz(fi/sf/sc)" SPHERICAL
|
|
Au s
|
|
2.4247297E+00 9.99854776150E-01
|
|
Au s
|
|
6.4355746E-01 9.99961448460E-01
|
|
Au p
|
|
2.2587379E+00 9.99774560929E-01
|
|
Au p
|
|
5.0469006E-01 9.99949612936E-01
|
|
Au d
|
|
2.0467113E+00 9.99714041713E-01
|
|
Au f
|
|
3.5195675E+00 9.99368139765E-01
|
|
end
|
|
basis "Hg_dyall_relctz(fi/sf/sc)" SPHERICAL
|
|
Hg s
|
|
2.5401428E+00 9.99847865547E-01
|
|
Hg s
|
|
6.7286019E-01 9.99959693236E-01
|
|
Hg p
|
|
2.3833461E+00 9.99762129184E-01
|
|
Hg p
|
|
5.3195605E-01 9.99946891012E-01
|
|
Hg d
|
|
2.1645084E+00 9.99697592139E-01
|
|
Hg f
|
|
3.8862829E+00 9.99302383228E-01
|
|
end
|
|
basis "Tl_dyall_relctz(fi/sf/sc)" SPHERICAL
|
|
Tl s
|
|
2.6307092E+00 9.99842442808E-01
|
|
Tl s
|
|
7.1035055E-01 9.99957447592E-01
|
|
Tl p
|
|
2.7581014E+00 9.99724744308E-01
|
|
Tl p
|
|
6.4350531E-01 9.99935755482E-01
|
|
Tl d
|
|
9.8167534E-01 9.99862809105E-01
|
|
Tl d
|
|
4.3734118E-01 9.99938872776E-01
|
|
Tl f
|
|
1.9735002E+00 9.99645532449E-01
|
|
Tl f
|
|
7.0802236E-01 9.99872779732E-01
|
|
Tl g
|
|
1.5188706E+00 9.99666553619E-01
|
|
end
|
|
basis "Pb_dyall_relctz(fi/sf/sc)" SPHERICAL
|
|
Pb s
|
|
2.7780472E+00 9.99833621038E-01
|
|
Pb s
|
|
7.6578374E-01 9.99954127219E-01
|
|
Pb p
|
|
2.9357262E+00 9.99707026475E-01
|
|
Pb p
|
|
7.0133342E-01 9.99929982894E-01
|
|
Pb d
|
|
1.1131357E+00 9.99844442211E-01
|
|
Pb d
|
|
5.0568655E-01 9.99929321299E-01
|
|
Pb f
|
|
2.1686614E+00 9.99610502342E-01
|
|
Pb f
|
|
8.0216719E-01 9.99855867613E-01
|
|
Pb g
|
|
1.6746100E+00 9.99632384900E-01
|
|
end
|
|
basis "Bi_dyall_relctz(fi/sf/sc)" SPHERICAL
|
|
Bi s
|
|
2.9254412E+00 9.99824796185E-01
|
|
Bi s
|
|
8.2262394E-01 9.99950722607E-01
|
|
Bi p
|
|
3.1150062E+00 9.99689144642E-01
|
|
Bi p
|
|
7.6275107E-01 9.99923852113E-01
|
|
Bi d
|
|
1.2408713E+00 9.99826596825E-01
|
|
Bi d
|
|
5.7230266E-01 9.99920011794E-01
|
|
Bi f
|
|
2.3615820E+00 9.99575878557E-01
|
|
Bi f
|
|
8.9551709E-01 9.99839099268E-01
|
|
Bi g
|
|
1.8306226E+00 9.99598160266E-01
|
|
end
|
|
basis "Po_dyall_relctz(fi/sf/sc)" SPHERICAL
|
|
Po s
|
|
3.0256750E+00 9.99818795083E-01
|
|
Po s
|
|
8.6608665E-01 9.99948119305E-01
|
|
Po p
|
|
3.3258120E+00 9.99668119746E-01
|
|
Po p
|
|
8.3027816E-01 9.99917111629E-01
|
|
Po d
|
|
1.3671551E+00 9.99808955345E-01
|
|
Po d
|
|
6.3830866E-01 9.99910787844E-01
|
|
Po f
|
|
2.5538795E+00 9.99541370730E-01
|
|
Po f
|
|
9.8873895E-01 9.99822354890E-01
|
|
Po g
|
|
1.9875663E+00 9.99563735472E-01
|
|
end
|
|
basis "At_dyall_relctz(fi/sf/sc)" SPHERICAL
|
|
At s
|
|
3.1798259E+00 9.99809566154E-01
|
|
At s
|
|
9.2265694E-01 9.99944730930E-01
|
|
At p
|
|
3.5177624E+00 9.99648976743E-01
|
|
At p
|
|
8.9279827E-01 9.99910871076E-01
|
|
At d
|
|
1.4933480E+00 9.99791327628E-01
|
|
At d
|
|
7.0428594E-01 9.99901568201E-01
|
|
At f
|
|
2.7467309E+00 9.99506767601E-01
|
|
At f
|
|
1.0823341E+00 9.99805544435E-01
|
|
At g
|
|
2.1459108E+00 9.99529007539E-01
|
|
end
|
|
basis "Rn_dyall_relctz(fi/sf/sc)" SPHERICAL
|
|
Rn s
|
|
3.0780686E+00 9.99815658279E-01
|
|
Rn s
|
|
9.0063187E-01 9.99946050155E-01
|
|
Rn p
|
|
3.6773071E+00 9.99633066479E-01
|
|
Rn p
|
|
9.4665972E-01 9.99905494910E-01
|
|
Rn d
|
|
1.6197521E+00 9.99773671485E-01
|
|
Rn d
|
|
7.7044168E-01 9.99892323915E-01
|
|
Rn f
|
|
2.9409064E+00 9.99471931079E-01
|
|
Rn f
|
|
1.1766074E+00 9.99788613161E-01
|
|
Rn g
|
|
2.3060482E+00 9.99493890617E-01
|
|
end
|