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Merge pull request #112 from QuantumPackage/dev

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Dev
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Emmanuel Giner 2020-06-06 17:30:40 +02:00 committed by GitHub
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19 changed files with 16266 additions and 173 deletions
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6
GITHUB.md
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@ -13,12 +13,6 @@ dev:
bugfix: bugfix:
A fork of the *master* on which the bug fixes are made. A fork of the *master* on which the bug fixes are made.
dev-lcpq:
Toulouse development branch
dev-lct:
Paris development branch
gh-pages: gh-pages:
This is an independent branch, containing only the web site of QP2. This is an independent branch, containing only the web site of QP2.

2
config/travis.cfg
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@ -53,7 +53,7 @@ FCFLAGS : -Ofast -fimplicit-none
# -g : Extra debugging information # -g : Extra debugging information
# #
[DEBUG] [DEBUG]
FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -fbacktrace -ffpe-trap=zero,overflow -finit-real=nan FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
# OpenMP flags # OpenMP flags

694
data/basis/2zapa-nr Normal file
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@ -0,0 +1,694 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version v0.8.12
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: 2ZaPa-NR
! Description: Double Zeta augmented + polarization (nonrelativistic)
! Role: orbital
! Version: 1 (Data from Supplemental Information of publications)
!----------------------------------------------------------------------
$DATA
HYDROGEN
S 4
1 0.1298677400E+02 0.1972161440E-01
2 0.1960089000E+01 0.1380691300E+00
3 0.4442700000E+00 0.4784779630E+00
4 0.1218710000E+00 0.5008373120E+00
S 1
1 0.1406792384E+00 0.1000000000E+01
S 1
1 0.3124407641E-01 0.1000000000E+01
P 1
1 0.8111606153E+00 0.1000000000E+01
HELIUM
S 5
1 0.9801372830E+02 0.7586225690E-02
2 0.1475700946E+02 0.5487230740E-01
3 0.3317613389E+01 0.2207809160E+00
4 0.8739514321E+00 0.4874323260E+00
5 0.2445736623E+00 0.3974345400E+00
S 1
1 0.6844347900E-00 0.1000000000E+01
S 1
1 0.2280097319E+00 0.1000000000E+01
P 1
1 0.1365291063E+01 0.1000000000E+01
LITHIUM
S 6
1 0.3657435440E+03 0.4356163519E-02
2 0.5487759300E+02 0.3163758177E-01
3 0.1269418300E+02 0.1422789030E+00
4 0.3442664000E+01 0.3880104214E+00
5 0.1059143000E+01 0.4901731100E+00
6 0.3155200000E+00 0.1090884707E+00
S 3
1 0.1059143000E+01 -0.7386141829E-01
2 0.3155200000E+00 -0.1038627878E-01
3 0.4751800000E-01 0.1021752008E+01
S 1
1 0.6386889034E-01 0.1000000000E+01
S 1
1 0.9018346536E-02 0.1000000000E+01
P 3
1 0.5658230000E+00 0.7325499503E-01
2 0.1049000000E+00 0.4260174382E+00
3 0.2896300000E-01 0.6554857463E+00
P 1
1 0.2620032560E-01 0.1000000000E+01
P 1
1 0.7996715000E-02 0.1000000000E+01
D 1
1 0.1218831751E+00 0.1000000000E+01
BERYLLIUM
S 6
1 0.8693164010E+03 0.3061668346E-02
2 0.1315873490E+03 0.2340412821E-01
3 0.2943462500E+02 0.1103608882E+00
4 0.8283441000E+01 0.3218803090E+00
5 0.2566731000E+01 0.5205478277E+00
6 0.7965380000E+00 0.1812061077E+00
S 5
1 0.8283441000E+01 -0.5818503344E-02
2 0.2566731000E+01 -0.4921179071E-01
3 0.7965380000E+00 -0.9952253544E-01
4 0.2365810000E+00 0.4212412345E+00
5 0.6826000000E-01 0.7068984290E+00
S 1
1 0.6529029979E-01 0.1000000000E+01
S 1
1 0.1969485100E-01 0.1000000000E+01
P 3
1 0.1491343000E+01 0.8918443113E-01
2 0.2906200000E+00 0.4509555912E+00
3 0.7534600000E-01 0.6335315822E+00
P 1
1 0.5955887917E-01 0.1000000000E+01
P 1
1 0.1953416700E-01 0.1000000000E+01
D 1
1 0.2518234584E+00 0.1000000000E+01
BORON
S 6
1 0.1420825823E+04 0.2928350492E-02
2 0.2152418370E+03 0.2246379694E-01
3 0.4815927900E+02 0.1064562907E+00
4 0.1359598300E+02 0.3174204005E+00
5 0.4252199000E+01 0.5147864157E+00
6 0.1339979000E+01 0.1952230230E+00
S 6
1 0.4815927900E+02 -0.9298943696E-03
2 0.1359598300E+02 -0.7772015323E-02
3 0.4252199000E+01 -0.6043304619E-01
4 0.1339979000E+01 -0.8688486619E-01
5 0.4040320000E+00 0.4626297967E+00
6 0.1164910000E+00 0.6668730181E+00
S 1
1 0.1107307037E+00 0.1000000000E+01
S 1
1 0.3215357325E-01 0.1000000000E+01
P 4
1 0.6000701000E+01 0.3547815024E-01
2 0.1240613000E+01 0.1979358801E+00
3 0.3368240000E+00 0.5039660479E+00
4 0.9562700000E-01 0.4806845912E+00
P 1
1 0.9405139564E-01 0.1000000000E+01
P 1
1 0.2360462671E-01 0.1000000000E+01
D 1
1 0.3915530981E+00 0.1000000000E+01
CARBON
S 7
1 0.4431768960E+04 0.1126061671E-02
2 0.6791821200E+03 0.8732020769E-02
3 0.1497658010E+03 0.4538037327E-01
4 0.4256773700E+02 0.1557978782E+00
5 0.1397208900E+02 0.3729581302E+00
6 0.4807170000E+01 0.4625091714E+00
7 0.1615022000E+01 0.1098400479E+00
S 6
1 0.4256773700E+02 -0.2310897249E-02
2 0.1397208900E+02 -0.1453731954E-01
3 0.4807170000E+01 -0.8415643744E-01
4 0.1615022000E+01 -0.2037762862E-01
5 0.5131410000E+00 0.5458602858E+00
6 0.1572840000E+00 0.5560976638E+00
S 1
1 0.1566899288E+00 0.1000000000E+01
S 1
1 0.4710599150E-01 0.1000000000E+01
P 4
1 0.9442539000E+01 0.3809696951E-01
2 0.2001672000E+01 0.2095159860E+00
3 0.5455030000E+00 0.5086254921E+00
4 0.1516190000E+00 0.4688007911E+00
P 1
1 0.1579354367E+00 0.1000000000E+01
P 1
1 0.4087366449E-01 0.1000000000E+01
D 1
1 0.6074318765E+00 0.1000000000E+01
NITROGEN
S 7
1 0.6086361610E+04 0.1121346695E-02
2 0.9340025700E+03 0.8677456551E-02
3 0.2062607910E+03 0.4508496665E-01
4 0.5868250100E+02 0.1553521687E+00
5 0.1929300800E+02 0.3736875266E+00
6 0.6661753000E+01 0.4612500986E+00
7 0.2250012000E+01 0.1103828059E+00
S 6
1 0.5868250100E+02 -0.2419469256E-02
2 0.1929300800E+02 -0.1577551006E-01
3 0.6661753000E+01 -0.8682335163E-01
4 0.2250012000E+01 -0.8902830622E-02
5 0.7174680000E+00 0.5548068925E+00
6 0.2184990000E+00 0.5420505988E+00
S 1
1 0.2134390181E+00 0.1000000000E+01
S 1
1 0.6069553046E-01 0.1000000000E+01
P 5
1 0.2666742400E+02 0.1463545201E-01
2 0.5956987000E+01 0.9158483996E-01
3 0.1744905000E+01 0.2981215002E+00
4 0.5564590000E+00 0.4977481443E+00
5 0.1731140000E+00 0.3383848532E+00
P 1
1 0.2270726086E+00 0.1000000000E+01
P 1
1 0.5753239271E-01 0.1000000000E+01
D 1
1 0.8853992832E+00 0.1000000000E+01
OXYGEN
S 7
1 0.8037107558E+04 0.1112674636E-02
2 0.1232703101E+04 0.8614189090E-02
3 0.2722852310E+03 0.4479101384E-01
4 0.7746967900E+02 0.1549325322E+00
5 0.2548922100E+02 0.3741034002E+00
6 0.8825615000E+01 0.4603852435E+00
7 0.2995343000E+01 0.1109971843E+00
S 6
1 0.7746967900E+02 -0.2517634976E-02
2 0.2548922100E+02 -0.1680207397E-01
3 0.8825615000E+01 -0.8923021683E-01
4 0.2995343000E+01 -0.3292778730E-03
5 0.9592800000E+00 0.5646333325E+00
6 0.2912670000E+00 0.5283721694E+00
S 1
1 0.2953643385E+00 0.1000000000E+01
S 1
1 0.7763529957E-01 0.1000000000E+01
P 5
1 0.3448340500E+02 0.1590954790E-01
2 0.7755883000E+01 0.9960510949E-01
3 0.2283024000E+01 0.3099926050E+00
4 0.7171690000E+00 0.4905619039E+00
5 0.2145740000E+00 0.3373392260E+00
P 1
1 0.2853356395E+00 0.1000000000E+01
P 1
1 0.6830216077E-01 0.1000000000E+01
D 1
1 0.1253413556E+01 0.1000000000E+01
FLUORINE
S 7
1 0.1024537363E+05 0.1107583316E-02
2 0.1571089738E+04 0.8575751160E-02
3 0.3471284760E+03 0.4460623641E-01
4 0.9879170100E+02 0.1546687967E+00
5 0.3253225600E+02 0.3744276417E+00
6 0.1128802800E+02 0.4596521074E+00
7 0.3843524000E+01 0.1114646099E+00
S 6
1 0.9879170100E+02 -0.2590309950E-02
2 0.3253225600E+02 -0.1758416480E-01
3 0.1128802800E+02 -0.9078089989E-01
4 0.3843524000E+01 0.6285889688E-02
5 0.1234023000E+01 0.5703225081E+00
6 0.3736610000E+00 0.5195039436E+00
S 1
1 0.3866156976E+00 0.1000000000E+01
S 1
1 0.9686809809E-01 0.1000000000E+01
P 6
1 0.8037271400E+02 0.6372584698E-02
2 0.1857364200E+02 0.4432012038E-01
3 0.5685417000E+01 0.1689011879E+00
4 0.1947181000E+01 0.3620610789E+00
5 0.6692920000E+00 0.4413531478E+00
6 0.2163470000E+00 0.2433000429E+00
P 1
1 0.3657761458E+00 0.1000000000E+01
P 1
1 0.8921714439E-01 0.1000000000E+01
D 1
1 0.1703134082E+01 0.1000000000E+01
NEON
S 7
1 0.1271663197E+05 0.1103964353E-02
2 0.1949760861E+04 0.8549482907E-02
3 0.4308106350E+03 0.4449311504E-01
4 0.1226212130E+03 0.1545645664E+00
5 0.4040455200E+02 0.3748712448E+00
6 0.1404087700E+02 0.4589717815E+00
7 0.4791185000E+01 0.1116279661E+00
S 6
1 0.1226212130E+03 -0.2648406500E-02
2 0.4040455200E+02 -0.1821501066E-01
3 0.1404087700E+02 -0.9188546255E-01
4 0.4791185000E+01 0.1183218831E-01
5 0.1540292000E+01 0.5741358449E+00
6 0.4650630000E+00 0.5129223070E+00
S 1
1 0.5199602174E+00 0.1000000000E+01
S 1
1 0.1404172680E+00 0.1000000000E+01
P 6
1 0.9973511900E+02 0.6561710276E-02
2 0.2316052700E+02 0.4593871188E-01
3 0.7109732000E+01 0.1735039749E+00
4 0.2438743000E+01 0.3650309938E+00
5 0.8330490000E+00 0.4377372808E+00
6 0.2664160000E+00 0.2415491519E+00
P 1
1 0.5291721764E+00 0.1000000000E+01
P 1
1 0.8520205300E-01 0.1000000000E+01
D 1
1 0.2230500121E+01 0.1000000000E+01
SODIUM
S 8
1 0.3834447581E+05 0.3602940889E-03
2 0.5745096696E+04 0.2838046608E-02
3 0.1291337183E+04 0.1469972431E-01
4 0.3692975940E+03 0.5722639241E-01
5 0.1214239800E+03 0.1738193249E+00
6 0.4334908300E+02 0.3783407084E+00
7 0.1626778900E+02 0.4136774342E+00
8 0.6246765000E+01 0.1115534724E+00
S 7
1 0.1214239800E+03 -0.3352513095E-02
2 0.4334908300E+02 -0.2344590476E-01
3 0.1626778900E+02 -0.8623792242E-01
4 0.6246765000E+01 -0.1538911682E-01
5 0.2356424000E+01 0.4558782686E+00
6 0.8109900000E+00 0.5945038867E+00
7 0.2244100000E+00 0.6484867676E-01
S 4
1 0.2356424000E+01 -0.8871285426E-03
2 0.8109900000E+00 -0.1058069179E+00
3 0.2244100000E+00 -0.1835987973E-01
4 0.4095000000E-01 0.1034516090E+01
S 1
1 0.5874356130E-01 0.1000000000E+01
S 1
1 0.8379234234E-02 0.1000000000E+01
P 6
1 0.9757872500E+02 0.1025846770E-01
2 0.2255209900E+02 0.6892036284E-01
3 0.6907969000E+01 0.2412414456E+00
4 0.2301503000E+01 0.4434329402E+00
5 0.7666220000E+00 0.4104067114E+00
6 0.2156310000E+00 0.8284299222E-01
P 4
1 0.2301503000E+01 0.4507931390E-02
2 0.7666220000E+00 -0.2224968413E-01
3 0.2156310000E+00 0.9176752119E-01
4 0.3260500000E-01 0.9649449913E+00
P 1
1 0.7746176482E-01 0.1000000000E+01
P 1
1 0.4930117000E-02 0.1000000000E+01
D 1
1 0.4657319752E+00 0.1000000000E+01
D 1
1 0.1008476556E+00 0.1000000000E+01
MAGNESIUM
S 8
1 0.3273235380E+05 0.5365397390E-03
2 0.5035281120E+04 0.4173405660E-02
3 0.1112216400E+04 0.2217672874E-01
4 0.3141451920E+03 0.8458359458E-01
5 0.1036092110E+03 0.2366887171E+00
6 0.3722053900E+02 0.4404612103E+00
7 0.1382466000E+02 0.3291285122E+00
8 0.5108696000E+01 0.3456535592E-01
S 7
1 0.1036092110E+03 -0.6909482627E-02
2 0.3722053900E+02 -0.4176097019E-01
3 0.1382466000E+02 -0.1045892464E+00
4 0.5108696000E+01 0.1555821141E+00
5 0.1825215000E+01 0.6644031791E+00
6 0.6163730000E+00 0.3273265683E+00
7 0.1927660000E+00 -0.2021600849E-01
S 4
1 0.1825215000E+01 -0.3500785208E-01
2 0.6163730000E+00 -0.1773664214E+00
3 0.1927660000E+00 0.3212208594E+00
4 0.5461400000E-01 0.8261938943E+00
S 1
1 0.4905289106E-01 0.1000000000E+01
S 1
1 0.1547310700E-01 0.1000000000E+01
S 1
1 0.8054710902E-02 0.1000000000E+01
P 6
1 0.1278339780E+03 0.9425167146E-02
2 0.2968475900E+02 0.6543505400E-01
3 0.9117451000E+01 0.2342608360E+00
4 0.3101314000E+01 0.4463824800E+00
5 0.1059175000E+01 0.4107565086E+00
6 0.3191520000E+00 0.7603532943E-01
P 4
1 0.3101314000E+01 0.5199500791E-02
2 0.1059175000E+01 -0.3335058622E-01
3 0.3191520000E+00 0.1789309935E+00
4 0.6469000000E-01 0.9084654408E+00
P 1
1 0.1523890037E+00 0.1000000000E+01
P 1
1 0.1311223500E-01 0.1000000000E+01
D 1
1 0.6119371619E+00 0.1000000000E+01
D 1
1 0.1702595179E+00 0.1000000000E+01
ALUMINIUM
S 8
1 0.4082547901E+05 0.4987480205E-03
2 0.6270790001E+04 0.3885300865E-02
3 0.1385836318E+04 0.2064819658E-01
4 0.3917488510E+03 0.7914319494E-01
5 0.1292970570E+03 0.2245247883E+00
6 0.4651436800E+02 0.4311648501E+00
7 0.1734486700E+02 0.3476344203E+00
8 0.6468821000E+01 0.4465388495E-01
S 7
1 0.3917488510E+03 -0.7394639078E-03
2 0.1292970570E+03 -0.6838524728E-02
3 0.4651436800E+02 -0.4271104197E-01
4 0.1734486700E+02 -0.1069549577E+00
5 0.6468821000E+01 0.1248287204E+00
6 0.2353064000E+01 0.6710983327E+00
7 0.8195240000E+00 0.3317426657E+00
S 4
1 0.2353064000E+01 -0.4818741688E-01
2 0.8195240000E+00 -0.2017863949E+00
3 0.2689900000E+00 0.4222569591E+00
4 0.8179600000E-01 0.7555163020E+00
S 1
1 0.7613224591E-01 0.1000000000E+01
S 1
1 0.2210027731E-01 0.1000000000E+01
P 6
1 0.2331154620E+03 0.4849129857E-02
2 0.5485399200E+02 0.3593575073E-01
3 0.1716149700E+02 0.1484886158E+00
4 0.6115644000E+01 0.3486943796E+00
5 0.2271581000E+01 0.4580671100E+00
6 0.8250320000E+00 0.2292235795E+00
P 5
1 0.6115644000E+01 -0.3264616317E-02
2 0.2271581000E+01 -0.4242517743E-02
3 0.8250320000E+00 -0.6994332094E-02
4 0.2704560000E+00 0.3671027570E+00
5 0.6975500000E-01 0.7434550205E+00
P 1
1 0.6296957853E-01 0.1000000000E+01
P 1
1 0.1632835606E-01 0.1000000000E+01
D 1
1 0.9520829872E+00 0.1000000000E+01
D 1
1 0.2063660192E+00 0.1000000000E+01
SILICON
S 8
1 0.4960155294E+05 0.4725011324E-03
2 0.7594783503E+04 0.3687559221E-02
3 0.1681447696E+04 0.1954954576E-01
4 0.4760480160E+03 0.7517153296E-01
5 0.1571213020E+03 0.2158659567E+00
6 0.5651703800E+02 0.4240914230E+00
7 0.2113061900E+02 0.3601669575E+00
8 0.7948902000E+01 0.5293035425E-01
S 7
1 0.1571213020E+03 -0.6131757363E-02
2 0.5651703800E+02 -0.3852121276E-01
3 0.2113061900E+02 -0.1089044354E+00
4 0.7948902000E+01 0.1092366340E+00
5 0.2940645000E+01 0.6634200424E+00
6 0.1050417000E+01 0.3640596774E+00
7 0.3554940000E+00 -0.1952083272E-01
S 4
1 0.2940645000E+01 -0.5888572504E-01
2 0.1050417000E+01 -0.2090662605E+00
3 0.3554940000E+00 0.4738999763E+00
4 0.1112000000E+00 0.7179628577E+00
S 1
1 0.1041166186E+00 0.1000000000E+01
S 1
1 0.3168183347E-01 0.1000000000E+01
P 6
1 0.2625857090E+03 0.5331646312E-02
2 0.6179888800E+02 0.3982295301E-01
3 0.1928091600E+02 0.1627058360E+00
4 0.6887412000E+01 0.3724389869E+00
5 0.2547172000E+01 0.4645605590E+00
6 0.9124430000E+00 0.1763045887E+00
P 5
1 0.6887412000E+01 -0.2726415092E-02
2 0.2547172000E+01 -0.1259369596E-01
3 0.9124430000E+00 0.4349643620E-01
4 0.3028160000E+00 0.4758643139E+00
5 0.8996900000E-01 0.6032366053E+00
P 1
1 0.8727769099E-01 0.1000000000E+01
P 1
1 0.2499303054E-01 0.1000000000E+01
D 1
1 0.1340694732E+01 0.1000000000E+01
D 1
1 0.2835946390E+00 0.1000000000E+01
PHOSPHORUS
S 8
1 0.5909335023E+05 0.4527086341E-03
2 0.9023148429E+04 0.3538123901E-02
3 0.2001094330E+04 0.1871285114E-01
4 0.5673109070E+03 0.7213118706E-01
5 0.1872126000E+03 0.2092043482E+00
6 0.6731761600E+02 0.4182568073E+00
7 0.2522118500E+02 0.3694143802E+00
8 0.9556388000E+01 0.5999791644E-01
S 7
1 0.5673109070E+03 -0.6650458265E-03
2 0.1872126000E+03 -0.6278942133E-02
3 0.6731761600E+02 -0.4048843031E-01
4 0.2522118500E+02 -0.1100411629E+00
5 0.9556388000E+01 0.9049651146E-01
6 0.3584991000E+01 0.6662061276E+00
7 0.1306440000E+01 0.3625408319E+00
S 4
1 0.3584991000E+01 -0.6458531010E-01
2 0.1306440000E+01 -0.2160550273E+00
3 0.4519060000E+00 0.5102471601E+00
4 0.1434700000E+00 0.6922733729E+00
S 1
1 0.1344021939E+00 0.1000000000E+01
S 1
1 0.3942858667E-01 0.1000000000E+01
P 6
1 0.3097911890E+03 0.5306290849E-02
2 0.7298400300E+02 0.4001884086E-01
3 0.2280767300E+02 0.1642557963E+00
4 0.8187361000E+01 0.3784539000E+00
5 0.3049072000E+01 0.4656224281E+00
6 0.1102292000E+01 0.1622231590E+00
P 5
1 0.8187361000E+01 -0.3193621694E-02
2 0.3049072000E+01 -0.1616477772E-01
3 0.1102292000E+01 0.7402110937E-01
4 0.3725850000E+00 0.5202271126E+00
5 0.1159720000E+00 0.5346492324E+00
P 1
1 0.1176148966E+00 0.1000000000E+01
P 1
1 0.3391675834E-01 0.1000000000E+01
D 1
1 0.1671078011E+01 0.1000000000E+01
D 1
1 0.3761010137E+00 0.1000000000E+01
SULFUR
S 8
1 0.6909063871E+05 0.4387995563E-03
2 0.1053024604E+05 0.3432127370E-02
3 0.2338469943E+04 0.1811987347E-01
4 0.6636123990E+03 0.6997127864E-01
5 0.2189555130E+03 0.2044452401E+00
6 0.7871016600E+02 0.4138878758E+00
7 0.2953735300E+02 0.3757729840E+00
8 0.1125432700E+02 0.6540991854E-01
S 7
1 0.6636123990E+03 -0.6434491907E-03
2 0.2189555130E+03 -0.6145249869E-02
3 0.7871016600E+02 -0.3997291772E-01
4 0.2953735300E+02 -0.1113315720E+00
5 0.1125432700E+02 0.8090191229E-01
6 0.4267535000E+01 0.6657903953E+00
7 0.1579281000E+01 0.3701202757E+00
S 4
1 0.4267535000E+01 -0.7142092823E-01
2 0.1579281000E+01 -0.2179502883E+00
3 0.5555790000E+00 0.5425902593E+00
4 0.1784570000E+00 0.6673922764E+00
S 1
1 0.1687951056E+00 0.1000000000E+01
S 1
1 0.4853805949E-01 0.1000000000E+01
P 6
1 0.3563286260E+03 0.5401161688E-02
2 0.8397446900E+02 0.4095258891E-01
3 0.2629578500E+02 0.1680574946E+00
4 0.9467111000E+01 0.3874413537E+00
5 0.3545298000E+01 0.4632448655E+00
6 0.1292540000E+01 0.1465188185E+00
P 5
1 0.9467111000E+01 -0.3829600704E-02
2 0.3545298000E+01 -0.1882778794E-01
3 0.1292540000E+01 0.1104480480E+00
4 0.4395040000E+00 0.5430389378E+00
5 0.1352320000E+00 0.4889929135E+00
P 1
1 0.1405972125E+00 0.1000000000E+01
P 1
1 0.3937582884E-01 0.1000000000E+01
D 1
1 0.2178154923E+01 0.1000000000E+01
D 1
1 0.4771591702E+00 0.1000000000E+01
CHLORINE
S 8
1 0.7979453309E+05 0.4275413947E-03
2 0.1214195268E+05 0.3346523476E-02
3 0.2699328154E+04 0.1764234074E-01
4 0.7666154550E+03 0.6822944122E-01
5 0.2528930690E+03 0.2005845580E+00
6 0.9088789100E+02 0.4101963998E+00
7 0.3415517000E+02 0.3807853908E+00
8 0.1307582000E+02 0.7004027544E-01
S 7
1 0.7666154550E+03 -0.6262609041E-03
2 0.2528930690E+03 -0.6046036693E-02
3 0.9088789100E+02 -0.3959179631E-01
4 0.3415517000E+02 -0.1124541765E+00
5 0.1307582000E+02 0.7328691275E-01
6 0.5003144000E+01 0.6655596413E+00
7 0.1875025000E+01 0.3760646876E+00
S 5
1 0.1307582000E+02 0.2210333984E-02
2 0.5003144000E+01 -0.8391342874E-01
3 0.1875025000E+01 -0.2159891771E+00
4 0.6683870000E+00 0.5631145456E+00
5 0.2163320000E+00 0.6517126381E+00
S 1
1 0.2072007030E+00 0.1000000000E+01
S 1
1 0.5800129414E-01 0.1000000000E+01
P 6
1 0.4075055500E+03 0.5450849435E-02
2 0.9607226300E+02 0.4153463234E-01
3 0.3014191300E+02 0.1706146413E+00
4 0.1088240500E+02 0.3941475213E+00
5 0.4098621000E+01 0.4604289055E+00
6 0.1509131000E+01 0.1357630349E+00
P 5
1 0.1088240500E+02 -0.4746765202E-02
2 0.4098621000E+01 -0.1983797362E-01
3 0.1509131000E+01 0.1374920328E+00
4 0.5190200000E+00 0.5542908524E+00
5 0.1601450000E+00 0.4569224728E+00
P 1
1 0.1743614453E+00 0.1000000000E+01
P 1
1 0.4718451221E-01 0.1000000000E+01
D 1
1 0.3083780711E+01 0.1000000000E+01
D 1
1 0.5932966344E+00 0.1000000000E+01
ARGON
S 9
1 0.9108072877E+05 0.4188709077E-03
2 0.1383967937E+05 0.3280153768E-02
3 0.3080216121E+04 0.1726656599E-01
4 0.8755900160E+03 0.6681974266E-01
5 0.2888562720E+03 0.1974342709E+00
6 0.1038047600E+03 0.4068612238E+00
7 0.3905749900E+02 0.3847290288E+00
8 0.1501248800E+02 0.7349683796E-01
9 0.5787508000E+01 0.1323187019E-02
S 7
1 0.8755900160E+03 -0.5962113103E-03
2 0.2888562720E+03 -0.5998182523E-02
3 0.1038047600E+03 -0.3896149822E-01
4 0.3905749900E+02 -0.1137301081E+00
5 0.1501248800E+02 0.6912837654E-01
6 0.5787508000E+01 0.6587496584E+00
7 0.2191690000E+01 0.3862703852E+00
S 6
1 0.3905749900E+02 0.5091331303E-04
2 0.1501248800E+02 0.3183357322E-02
3 0.5787508000E+01 -0.9313800065E-01
4 0.2191690000E+01 -0.2117032651E+00
5 0.7896030000E+00 0.5792393623E+00
6 0.2569330000E+00 0.6380094534E+00
S 1
1 0.8192685943E+00 0.1000000000E+01
S 1
1 0.8360475600E-01 0.1000000000E+01
P 6
1 0.4626698740E+03 0.5477653527E-02
2 0.1091143370E+03 0.4195722347E-01
3 0.3429081400E+02 0.1724550489E+00
4 0.1241350700E+02 0.3996628618E+00
5 0.4700524000E+01 0.4564647737E+00
6 0.1747099000E+01 0.1292381689E+00
P 6
1 0.3429081400E+02 -0.2173526680E-02
2 0.1241350700E+02 -0.7888769039E-02
3 0.4700524000E+01 -0.2483474690E-01
4 0.1747099000E+01 0.1590366970E+00
5 0.6080710000E+00 0.5609591239E+00
6 0.1890840000E+00 0.4336519009E+00
P 1
1 0.1004779280E+01 0.1000000000E+01
P 1
1 0.5879701400E-01 0.1000000000E+01
D 1
1 0.1842774737E+01 0.1000000000E+01
D 1
1 0.7211428877E+00 0.1000000000E+01
$END

955
data/basis/2zapa-nr-cv Normal file
View File

@ -0,0 +1,955 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version v0.8.12
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: 2ZaPa-NR-CV
! Description: Double zeta augmented +polarization (nonrelativistic +
! core-valence)
! Role: orbital
! Version: 1 (Data from Supplemental Information of publications
! (modified))
!----------------------------------------------------------------------
$DATA
HYDROGEN
S 4
1 0.1298677400E+02 0.1972161440E-01
2 0.1960089000E+01 0.1380691300E+00
3 0.4442700000E+00 0.4784779630E+00
4 0.1218710000E+00 0.5008373120E+00
S 1
1 0.1406792384E+00 0.1000000000E+01
S 1
1 0.3124407641E-01 0.1000000000E+01
P 1
1 0.8111606153E+00 0.1000000000E+01
HELIUM
S 5
1 0.9801372830E+02 0.7586225690E-02
2 0.1475700946E+02 0.5487230740E-01
3 0.3317613389E+01 0.2207809160E+00
4 0.8739514321E+00 0.4874323260E+00
5 0.2445736623E+00 0.3974345400E+00
S 1
1 0.6844347900E-00 0.1000000000E+01
S 1
1 0.2280097319E+00 0.1000000000E+01
P 1
1 0.1365291063E+01 0.1000000000E+01
LITHIUM
S 6
1 0.3657435440E+03 0.4356163519E-02
2 0.5487759300E+02 0.3163758177E-01
3 0.1269418300E+02 0.1422789030E+00
4 0.3442664000E+01 0.3880104214E+00
5 0.1059143000E+01 0.4901731100E+00
6 0.3155200000E+00 0.1090884707E+00
S 3
1 0.1059143000E+01 -0.7386141829E-01
2 0.3155200000E+00 -0.1038627878E-01
3 0.4751800000E-01 0.1021752008E+01
S 1
1 0.2383933700E+02 1.0000000
S 1
1 0.4806905000E+01 1.0000000
S 1
1 0.5540860000E+00 1.0000000
S 1
1 0.6386889034E-01 0.1000000000E+01
S 1
1 0.9018346536E-02 0.1000000000E+01
P 3
1 0.5658230000E+00 0.7325499503E-01
2 0.1049000000E+00 0.4260174382E+00
3 0.2896300000E-01 0.6554857463E+00
P 1
1 0.8269898000E+01 1.0000000
P 1
1 0.2071170000E+01 1.0000000
P 1
1 0.2329490000E+00 1.0000000
P 1
1 0.2620032560E-01 0.1000000000E+01
P 1
1 0.7996715000E-02 0.1000000000E+01
D 1
1 0.1218831751E+00 0.1000000000E+01
BERYLLIUM
S 6
1 0.8693164010E+03 0.3061668346E-02
2 0.1315873490E+03 0.2340412821E-01
3 0.2943462500E+02 0.1103608882E+00
4 0.8283441000E+01 0.3218803090E+00
5 0.2566731000E+01 0.5205478277E+00
6 0.7965380000E+00 0.1812061077E+00
S 5
1 0.8283441000E+01 -0.5818503344E-02
2 0.2566731000E+01 -0.4921179071E-01
3 0.7965380000E+00 -0.9952253544E-01
4 0.2365810000E+00 0.4212412345E+00
5 0.6826000000E-01 0.7068984290E+00
S 1
1 0.4510395900E+02 1.0000000
S 1
1 0.9046168000E+01 1.0000000
S 1
1 0.7685220000E+00 1.0000000
S 1
1 0.6529029979E-01 0.1000000000E+01
S 1
1 0.1969485100E-01 0.1000000000E+01
P 3
1 0.1491343000E+01 0.8918443113E-01
2 0.2906200000E+00 0.4509555912E+00
3 0.7534600000E-01 0.6335315822E+00
P 1
1 0.1546231000E+02 1.0000000
P 1
1 0.3944768000E+01 1.0000000
P 1
1 0.2349450000E+00 1.0000000
P 1
1 0.5955887917E-01 0.1000000000E+01
P 1
1 0.1953416700E-01 0.1000000000E+01
D 1
1 0.2518234584E+00 0.1000000000E+01
BORON
S 6
1 0.1420825823E+04 0.2928350492E-02
2 0.2152418370E+03 0.2246379694E-01
3 0.4815927900E+02 0.1064562907E+00
4 0.1359598300E+02 0.3174204005E+00
5 0.4252199000E+01 0.5147864157E+00
6 0.1339979000E+01 0.1952230230E+00
S 6
1 0.4815927900E+02 -0.9298943696E-03
2 0.1359598300E+02 -0.7772015323E-02
3 0.4252199000E+01 -0.6043304619E-01
4 0.1339979000E+01 -0.8688486619E-01
5 0.4040320000E+00 0.4626297967E+00
6 0.1164910000E+00 0.6668730181E+00
S 1
1 0.4319623100E+02 1.0000000
S 1
1 0.2718021000E+01 1.0000000
S 1
1 0.5486050000E+00 1.0000000
S 1
1 0.1107307037E+00 0.1000000000E+01
S 1
1 0.3215357325E-01 0.1000000000E+01
P 4
1 0.6000701000E+01 0.3547815024E-01
2 0.1240613000E+01 0.1979358801E+00
3 0.3368240000E+00 0.5039660479E+00
4 0.9562700000E-01 0.4806845912E+00
P 1
1 0.2476782100E+02 1.0000000
P 1
1 0.6365566000E+01 1.0000000
P 1
1 0.59869000000E+00 1.0000000
P 1
1 0.9405139564E-01 0.1000000000E+01
P 1
1 0.2360462671E-01 0.1000000000E+01
D 1
1 0.3915530981E+00 0.1000000000E+01
CARBON
S 7
1 0.4431768960E+04 0.1126061671E-02
2 0.6791821200E+03 0.8732020769E-02
3 0.1497658010E+03 0.4538037327E-01
4 0.4256773700E+02 0.1557978782E+00
5 0.1397208900E+02 0.3729581302E+00
6 0.4807170000E+01 0.4625091714E+00
7 0.1615022000E+01 0.1098400479E+00
S 6
1 0.4256773700E+02 -0.2310897249E-02
2 0.1397208900E+02 -0.1453731954E-01
3 0.4807170000E+01 -0.8415643744E-01
4 0.1615022000E+01 -0.2037762862E-01
5 0.5131410000E+00 0.5458602858E+00
6 0.1572840000E+00 0.5560976638E+00
S 1
1 0.6366291800E+02 1.0000000
S 1
1 0.4055751000E+01 1.0000000
S 1
1 0.7971800000E+00 1.0000000
S 1
1 0.1566899288E+00 0.1000000000E+01
S 1
1 0.4710599150E-01 0.1000000000E+01
P 4
1 0.9442539000E+01 0.3809696951E-01
2 0.2001672000E+01 0.2095159860E+00
3 0.5455030000E+00 0.5086254921E+00
4 0.1516190000E+00 0.4688007911E+00
P 1
1 0.3649062000E+02 1.0000000
P 1
1 0.9449406000E+01 1.0000000
P 1
1 0.1221640000E+01 1.0000000
P 1
1 0.1579354367E+00 0.1000000000E+01
P 1
1 0.4087366449E-01 0.1000000000E+01
D 1
1 0.6074318765E+00 0.1000000000E+01
NITROGEN
S 7
1 0.6086361610E+04 0.1121346695E-02
2 0.9340025700E+03 0.8677456551E-02
3 0.2062607910E+03 0.4508496665E-01
4 0.5868250100E+02 0.1553521687E+00
5 0.1929300800E+02 0.3736875266E+00
6 0.6661753000E+01 0.4612500986E+00
7 0.2250012000E+01 0.1103828059E+00
S 6
1 0.5868250100E+02 -0.2419469256E-02
2 0.1929300800E+02 -0.1577551006E-01
3 0.6661753000E+01 -0.8682335163E-01
4 0.2250012000E+01 -0.8902830622E-02
5 0.7174680000E+00 0.5548068925E+00
6 0.2184990000E+00 0.5420505988E+00
S 1
1 0.8618671600E+02 1.0000000
S 1
1 0.5541368000E+01 1.0000000
S 1
1 0.1087540000E+01 1.0000000
S 1
1 0.2134390181E+00 0.1000000000E+01
S 1
1 0.6069553046E-01 0.1000000000E+01
P 5
1 0.2666742400E+02 0.1463545201E-01
2 0.5956987000E+01 0.9158483996E-01
3 0.1744905000E+01 0.2981215002E+00
4 0.5564590000E+00 0.4977481443E+00
5 0.1731140000E+00 0.3383848532E+00
P 1
1 0.5042692800E+02 1.0000000
P 1
1 0.1311195400E+02 1.0000000
P 1
1 0.1725500000E+01 1.0000000
P 1
1 0.2270726086E+00 0.1000000000E+01
P 1
1 0.5753239271E-01 0.1000000000E+01
D 1
1 0.8853992832E+00 0.1000000000E+01
OXYGEN
S 7
1 0.8037107558E+04 0.1112674636E-02
2 0.1232703101E+04 0.8614189090E-02
3 0.2722852310E+03 0.4479101384E-01
4 0.7746967900E+02 0.1549325322E+00
5 0.2548922100E+02 0.3741034002E+00
6 0.8825615000E+01 0.4603852435E+00
7 0.2995343000E+01 0.1109971843E+00
S 6
1 0.7746967900E+02 -0.2517634976E-02
2 0.2548922100E+02 -0.1680207397E-01
3 0.8825615000E+01 -0.8923021683E-01
4 0.2995343000E+01 -0.3292778730E-03
5 0.9592800000E+00 0.5646333325E+00
6 0.2912670000E+00 0.5283721694E+00
S 1
1 0.1116301760E+03 1.0000000
S 1
1 0.7235349000E+01 1.0000000
S 1
1 0.1461800000E+01 1.0000000
S 1
1 0.2953643385E+00 0.1000000000E+01
S 1
1 0.7763529957E-01 0.1000000000E+01
P 5
1 0.3448340500E+02 0.1590954790E-01
2 0.7755883000E+01 0.9960510949E-01
3 0.2283024000E+01 0.3099926050E+00
4 0.7171690000E+00 0.4905619039E+00
5 0.2145740000E+00 0.3373392260E+00
P 1
1 0.6642733800E+02 1.0000000
P 1
1 0.1731429000E+02 1.0000000
P 1
1 0.2222690000E+01 1.0000000
P 1
1 0.2853356395E+00 0.1000000000E+01
P 1
1 0.6830216077E-01 0.1000000000E+01
D 1
1 0.1253413556E+01 0.1000000000E+01
FLUORINE
S 7
1 0.1024537363E+05 0.1107583316E-02
2 0.1571089738E+04 0.8575751160E-02
3 0.3471284760E+03 0.4460623641E-01
4 0.9879170100E+02 0.1546687967E+00
5 0.3253225600E+02 0.3744276417E+00
6 0.1128802800E+02 0.4596521074E+00
7 0.3843524000E+01 0.1114646099E+00
S 6
1 0.9879170100E+02 -0.2590309950E-02
2 0.3253225600E+02 -0.1758416480E-01
3 0.1128802800E+02 -0.9078089989E-01
4 0.3843524000E+01 0.6285889688E-02
5 0.1234023000E+01 0.5703225081E+00
6 0.3736610000E+00 0.5195039436E+00
S 1
1 0.1386982750E+03 1.0000000
S 1
1 0.9023519000E+01 1.0000000
S 1
1 0.1867700000E+01 1.0000000
S 1
1 0.3866156976E+00 0.1000000000E+01
S 1
1 0.9686809809E-01 0.1000000000E+01
P 6
1 0.8037271400E+02 0.6372584698E-02
2 0.1857364200E+02 0.4432012038E-01
3 0.5685417000E+01 0.1689011879E+00
4 0.1947181000E+01 0.3620610789E+00
5 0.6692920000E+00 0.4413531478E+00
6 0.2163470000E+00 0.2433000429E+00
P 1
1 0.8467565300E+02 1.0000000
P 1
1 0.2212758400E+02 1.0000000
P 1
1 0.2844900000E+01 1.0000000
P 1
1 0.3657761458E+00 0.1000000000E+01
P 1
1 0.8921714439E-01 0.1000000000E+01
D 1
1 0.1703134082E+01 0.1000000000E+01
NEON
S 7
1 0.1271663197E+05 0.1103964353E-02
2 0.1949760861E+04 0.8549482907E-02
3 0.4308106350E+03 0.4449311504E-01
4 0.1226212130E+03 0.1545645664E+00
5 0.4040455200E+02 0.3748712448E+00
6 0.1404087700E+02 0.4589717815E+00
7 0.4791185000E+01 0.1116279661E+00
S 6
1 0.1226212130E+03 -0.2648406500E-02
2 0.4040455200E+02 -0.1821501066E-01
3 0.1404087700E+02 -0.9188546255E-01
4 0.4791185000E+01 0.1183218831E-01
5 0.1540292000E+01 0.5741358449E+00
6 0.4650630000E+00 0.5129223070E+00
S 1
1 0.1687700700E+03 1.0000000
S 1
1 0.1102362300E+02 1.0000000
S 1
1 0.2394120000E+01 1.0000000
S 1
1 0.5199602174E+00 0.1000000000E+01
S 1
1 0.1404172680E+00 0.1000000000E+01
P 6
1 0.9973511900E+02 0.6561710276E-02
2 0.2316052700E+02 0.4593871188E-01
3 0.7109732000E+01 0.1735039749E+00
4 0.2438743000E+01 0.3650309938E+00
5 0.8330490000E+00 0.4377372808E+00
6 0.2664160000E+00 0.2415491519E+00
P 1
1 0.1058238310E+03 1.0000000
P 1
1 0.2775301200E+02 1.0000000
P 1
1 0.3832240000E+01 1.0000000
P 1
1 0.5291721764E+00 0.1000000000E+01
P 1
1 0.8520205300E-01 0.1000000000E+01
D 1
1 0.2230500121E+01 0.1000000000E+01
SODIUM
S 8
1 0.3834447581E+05 0.3602940889E-03
2 0.5745096696E+04 0.2838046608E-02
3 0.1291337183E+04 0.1469972431E-01
4 0.3692975940E+03 0.5722639241E-01
5 0.1214239800E+03 0.1738193249E+00
6 0.4334908300E+02 0.3783407084E+00
7 0.1626778900E+02 0.4136774342E+00
8 0.6246765000E+01 0.1115534724E+00
S 7
1 0.1214239800E+03 -0.3352513095E-02
2 0.4334908300E+02 -0.2344590476E-01
3 0.1626778900E+02 -0.8623792242E-01
4 0.6246765000E+01 -0.1538911682E-01
5 0.2356424000E+01 0.4558782686E+00
6 0.8109900000E+00 0.5945038867E+00
7 0.2244100000E+00 0.6484867676E-01
S 4
1 0.2356424000E+01 -0.8871285426E-03
2 0.8109900000E+00 -0.1058069179E+00
3 0.2244100000E+00 -0.1835987973E-01
4 0.4095000000E-01 0.1034516090E+01
S 1
1 0.2054912600E+02 1.0000000
S 1
1 0.6827759000E+01 1.0000000
S 1
1 0.2268626000E+01 1.0000000
S 1
1 0.5874356130E-01 0.1000000000E+01
S 1
1 0.8379234234E-02 0.1000000000E+01
P 6
1 0.9757872500E+02 0.1025846770E-01
2 0.2255209900E+02 0.6892036284E-01
3 0.6907969000E+01 0.2412414456E+00
4 0.2301503000E+01 0.4434329402E+00
5 0.7666220000E+00 0.4104067114E+00
6 0.2156310000E+00 0.8284299222E-01
P 4
1 0.2301503000E+01 0.4507931390E-02
2 0.7666220000E+00 -0.2224968413E-01
3 0.2156310000E+00 0.9176752119E-01
4 0.3260500000E-01 0.9649449913E+00
P 1
1 0.6420210900E+02 1.0000000
P 1
1 0.6582819000E+01 1.0000000
P 1
1 0.6749540000E+00 1.0000000
P 1
1 0.7746176482E-01 0.1000000000E+01
P 1
1 0.4930117000E-02 0.1000000000E+01
D 1
1 0.6495397000E+01 1.0000000
D 1
1 0.1736025000E+01 1.0000000
D 1
1 0.4657319752E+00 0.1000000000E+01
D 1
1 0.1008476556E+00 0.1000000000E+01
MAGNESIUM
S 8
1 0.3273235380E+05 0.5365397390E-03
2 0.5035281120E+04 0.4173405660E-02
3 0.1112216400E+04 0.2217672874E-01
4 0.3141451920E+03 0.8458359458E-01
5 0.1036092110E+03 0.2366887171E+00
6 0.3722053900E+02 0.4404612103E+00
7 0.1382466000E+02 0.3291285122E+00
8 0.5108696000E+01 0.3456535592E-01
S 7
1 0.1036092110E+03 -0.6909482627E-02
2 0.3722053900E+02 -0.4176097019E-01
3 0.1382466000E+02 -0.1045892464E+00
4 0.5108696000E+01 0.1555821141E+00
5 0.1825215000E+01 0.6644031791E+00
6 0.6163730000E+00 0.3273265683E+00
7 0.1927660000E+00 -0.2021600849E-01
S 4
1 0.1825215000E+01 -0.3500785208E-01
2 0.6163730000E+00 -0.1773664214E+00
3 0.1927660000E+00 0.3212208594E+00
4 0.5461400000E-01 0.8261938943E+00
S 1
1 0.2535836400E+02 1.0000000
S 1
1 0.8608040000E+01 1.0000000
S 1
1 0.2922048000E+01 1.0000000
S 1
1 0.9919057000E+00 1.0000000
S 1
1 0.2205807000E+00 1.0000000
S 1
1 0.4905289106E-01 0.1000000000E+01
S 1
1 0.1547310700E-01 0.1000000000E+01
S 1
1 0.8054710902E-02 0.1000000000E+01
P 6
1 0.1278339780E+03 0.9425167146E-02
2 0.2968475900E+02 0.6543505400E-01
3 0.9117451000E+01 0.2342608360E+00
4 0.3101314000E+01 0.4463824800E+00
5 0.1059175000E+01 0.4107565086E+00
6 0.3191520000E+00 0.7603532943E-01
P 4
1 0.3101314000E+01 0.5199500791E-02
2 0.1059175000E+01 -0.3335058622E-01
3 0.3191520000E+00 0.1789309935E+00
4 0.6469000000E-01 0.9084654408E+00
P 1
1 0.7535217200E+02 1.0000000
P 1
1 0.8964418000E+01 1.0000000
P 1
1 0.1066470000E+01 1.0000000
P 1
1 0.4031356000E+00 1.0000000
P 1
1 0.1523890037E+00 0.1000000000E+01
P 1
1 0.1311223500E-01 0.1000000000E+01
D 1
1 0.1019489800E+02 1.0000000
D 1
1 0.2901793000E+01 1.0000000
D 1
1 0.6119371619E+00 0.1000000000E+01
D 1
1 0.1702595179E+00 0.1000000000E+01
ALUMINIUM
S 8
1 0.4082547901E+05 0.4987480205E-03
2 0.6270790001E+04 0.3885300865E-02
3 0.1385836318E+04 0.2064819658E-01
4 0.3917488510E+03 0.7914319494E-01
5 0.1292970570E+03 0.2245247883E+00
6 0.4651436800E+02 0.4311648501E+00
7 0.1734486700E+02 0.3476344203E+00
8 0.6468821000E+01 0.4465388495E-01
S 7
1 0.3917488510E+03 -0.7394639078E-03
2 0.1292970570E+03 -0.6838524728E-02
3 0.4651436800E+02 -0.4271104197E-01
4 0.1734486700E+02 -0.1069549577E+00
5 0.6468821000E+01 0.1248287204E+00
6 0.2353064000E+01 0.6710983327E+00
7 0.8195240000E+00 0.3317426657E+00
S 4
1 0.2353064000E+01 -0.4818741688E-01
2 0.8195240000E+00 -0.2017863949E+00
3 0.2689900000E+00 0.4222569591E+00
4 0.8179600000E-01 0.7555163020E+00
S 1
1 0.3076459300E+02 1.0000000
S 1
1 0.1060430800E+02 1.0000000
S 1
1 0.3655219000E+01 1.0000000
S 1
1 0.5275220000E+00 1.0000000
S 1
1 0.7613224591E-01 0.1000000000E+01
S 1
1 0.2210027731E-01 0.1000000000E+01
P 6
1 0.2331154620E+03 0.4849129857E-02
2 0.5485399200E+02 0.3593575073E-01
3 0.1716149700E+02 0.1484886158E+00
4 0.6115644000E+01 0.3486943796E+00
5 0.2271581000E+01 0.4580671100E+00
6 0.8250320000E+00 0.2292235795E+00
P 5
1 0.6115644000E+01 -0.3264616317E-02
2 0.2271581000E+01 -0.4242517743E-02
3 0.8250320000E+00 -0.6994332094E-02
4 0.2704560000E+00 0.3671027570E+00
5 0.6975500000E-01 0.7434550205E+00
P 1
1 0.8872513400E+02 1.0000000
P 1
1 0.1129368700E+02 1.0000000
P 1
1 0.1437556000E+01 1.0000000
P 1
1 0.3008690000E+00 1.0000000
P 1
1 0.6296957853E-01 0.1000000000E+01
P 1
1 0.1632835606E-01 0.1000000000E+01
D 1
1 0.1368660000E+02 1.0000000
D 1
1 0.3959412000E+01 1.0000000
D 1
1 0.9520829872E+00 0.1000000000E+01
D 1
1 0.2063660192E+00 0.1000000000E+01
SILICON
S 8
1 0.4960155294E+05 0.4725011324E-03
2 0.7594783503E+04 0.3687559221E-02
3 0.1681447696E+04 0.1954954576E-01
4 0.4760480160E+03 0.7517153296E-01
5 0.1571213020E+03 0.2158659567E+00
6 0.5651703800E+02 0.4240914230E+00
7 0.2113061900E+02 0.3601669575E+00
8 0.7948902000E+01 0.5293035425E-01
S 7
1 0.1571213020E+03 -0.6131757363E-02
2 0.5651703800E+02 -0.3852121276E-01
3 0.2113061900E+02 -0.1089044354E+00
4 0.7948902000E+01 0.1092366340E+00
5 0.2940645000E+01 0.6634200424E+00
6 0.1050417000E+01 0.3640596774E+00
7 0.3554940000E+00 -0.1952083272E-01
S 4
1 0.2940645000E+01 -0.5888572504E-01
2 0.1050417000E+01 -0.2090662605E+00
3 0.3554940000E+00 0.4738999763E+00
4 0.1112000000E+00 0.7179628577E+00
S 1
1 0.3758696000E+02 1.0000000
S 1
1 0.1320427700E+02 1.0000000
S 1
1 0.4638655000E+01 1.0000000
S 1
1 0.6949540000E+00 1.0000000
S 1
1 0.1041166186E+00 0.1000000000E+01
S 1
1 0.3168183347E-01 0.1000000000E+01
P 6
1 0.2625857090E+03 0.5331646312E-02
2 0.6179888800E+02 0.3982295301E-01
3 0.1928091600E+02 0.1627058360E+00
4 0.6887412000E+01 0.3724389869E+00
5 0.2547172000E+01 0.4645605590E+00
6 0.9124430000E+00 0.1763045887E+00
P 5
1 0.6887412000E+01 -0.2726415092E-02
2 0.2547172000E+01 -0.1259369596E-01
3 0.9124430000E+00 0.4349643620E-01
4 0.3028160000E+00 0.4758643139E+00
5 0.8996900000E-01 0.6032366053E+00
P 1
1 0.1035424740E+03 1.0000000
P 1
1 0.1395634300E+02 1.0000000
P 1
1 0.1881156000E+01 1.0000000
P 1
1 0.4051950000E+00 1.0000000
P 1
1 0.8727769099E-01 0.1000000000E+01
P 1
1 0.2499303054E-01 0.1000000000E+01
D 1
1 0.1768897300E+02 1.0000000
D 1
1 0.5172141000E+01 1.0000000
D 1
1 0.1340694732E+01 0.1000000000E+01
D 1
1 0.2835946390E+00 0.1000000000E+01
PHOSPHORUS
S 8
1 0.5909335023E+05 0.4527086341E-03
2 0.9023148429E+04 0.3538123901E-02
3 0.2001094330E+04 0.1871285114E-01
4 0.5673109070E+03 0.7213118706E-01
5 0.1872126000E+03 0.2092043482E+00
6 0.6731761600E+02 0.4182568073E+00
7 0.2522118500E+02 0.3694143802E+00
8 0.9556388000E+01 0.5999791644E-01
S 7
1 0.5673109070E+03 -0.6650458265E-03
2 0.1872126000E+03 -0.6278942133E-02
3 0.6731761600E+02 -0.4048843031E-01
4 0.2522118500E+02 -0.1100411629E+00
5 0.9556388000E+01 0.9049651146E-01
6 0.3584991000E+01 0.6662061276E+00
7 0.1306440000E+01 0.3625408319E+00
S 4
1 0.3584991000E+01 -0.6458531010E-01
2 0.1306440000E+01 -0.2160550273E+00
3 0.4519060000E+00 0.5102471601E+00
4 0.1434700000E+00 0.6922733729E+00
S 1
1 0.4404428400E+02 1.0000000
S 1
1 0.1565559600E+02 1.0000000
S 1
1 0.5564801000E+01 1.0000000
S 1
1 0.8648245000E+00 1.0000000
S 1
1 0.1344021939E+00 0.1000000000E+01
S 1
1 0.3942858667E-01 0.1000000000E+01
P 6
1 0.3097911890E+03 0.5306290849E-02
2 0.7298400300E+02 0.4001884086E-01
3 0.2280767300E+02 0.1642557963E+00
4 0.8187361000E+01 0.3784539000E+00
5 0.3049072000E+01 0.4656224281E+00
6 0.1102292000E+01 0.1622231590E+00
P 5
1 0.8187361000E+01 -0.3193621694E-02
2 0.3049072000E+01 -0.1616477772E-01
3 0.1102292000E+01 0.7402110937E-01
4 0.3725850000E+00 0.5202271126E+00
5 0.1159720000E+00 0.5346492324E+00
P 1
1 0.1203460540E+03 1.0000000
P 1
1 0.1691254700E+02 1.0000000
P 1
1 0.2376765000E+01 1.0000000
P 1
1 0.5287180000E+00 1.0000000
P 1
1 0.1176148966E+00 0.1000000000E+01
P 1
1 0.3391675834E-01 0.1000000000E+01
D 1
1 0.2159068800E+02 1.0000000
D 1
1 0.6349729000E+01 1.0000000
D 1
1 0.1671078011E+01 0.1000000000E+01
D 1
1 0.7927760000E+00 1.0000000
D 1
1 0.3761010137E+00 0.1000000000E+01
SULFUR
S 8
1 0.6909063871E+05 0.4387995563E-03
2 0.1053024604E+05 0.3432127370E-02
3 0.2338469943E+04 0.1811987347E-01
4 0.6636123990E+03 0.6997127864E-01
5 0.2189555130E+03 0.2044452401E+00
6 0.7871016600E+02 0.4138878758E+00
7 0.2953735300E+02 0.3757729840E+00
8 0.1125432700E+02 0.6540991854E-01
S 7
1 0.6636123990E+03 -0.6434491907E-03
2 0.2189555130E+03 -0.6145249869E-02
3 0.7871016600E+02 -0.3997291772E-01
4 0.2953735300E+02 -0.1113315720E+00
5 0.1125432700E+02 0.8090191229E-01
6 0.4267535000E+01 0.6657903953E+00
7 0.1579281000E+01 0.3701202757E+00
S 4
1 0.4267535000E+01 -0.7142092823E-01
2 0.1579281000E+01 -0.2179502883E+00
3 0.5555790000E+00 0.5425902593E+00
4 0.1784570000E+00 0.6673922764E+00
S 1
1 0.5163109000E+02 1.0000000
S 1
1 0.1857181200E+02 1.0000000
S 1
1 0.6680320000E+01 1.0000000
S 1
1 0.1061887000E+01 1.0000000
S 1
1 0.1687951056E+00 0.1000000000E+01
S 1
1 0.4853805949E-01 0.1000000000E+01
P 6
1 0.3563286260E+03 0.5401161688E-02
2 0.8397446900E+02 0.4095258891E-01
3 0.2629578500E+02 0.1680574946E+00
4 0.9467111000E+01 0.3874413537E+00
5 0.3545298000E+01 0.4632448655E+00
6 0.1292540000E+01 0.1465188185E+00
P 5
1 0.9467111000E+01 -0.3829600704E-02
2 0.3545298000E+01 -0.1882778794E-01
3 0.1292540000E+01 0.1104480480E+00
4 0.4395040000E+00 0.5430389378E+00
5 0.1352320000E+00 0.4889929135E+00
P 1
1 0.1385163030E+03 1.0000000
P 1
1 0.2005526400E+02 1.0000000
P 1
1 0.2903728000E+01 1.0000000
P 1
1 0.6389490000E+00 1.0000000
P 1
1 0.1405972125E+00 0.1000000000E+01
P 1
1 0.3937582884E-01 0.1000000000E+01
D 1
1 0.2663148200E+02 1.0000000
D 1
1 0.7878729000E+01 1.0000000
D 1
1 0.2178154923E+01 0.1000000000E+01
D 1
1 0.1019474000E+01 1.0000000
D 1
1 0.4771591702E+00 0.1000000000E+01
CHLORINE
S 8
1 0.7979453309E+05 0.4275413947E-03
2 0.1214195268E+05 0.3346523476E-02
3 0.2699328154E+04 0.1764234074E-01
4 0.7666154550E+03 0.6822944122E-01
5 0.2528930690E+03 0.2005845580E+00
6 0.9088789100E+02 0.4101963998E+00
7 0.3415517000E+02 0.3807853908E+00
8 0.1307582000E+02 0.7004027544E-01
S 7
1 0.7666154550E+03 -0.6262609041E-03
2 0.2528930690E+03 -0.6046036693E-02
3 0.9088789100E+02 -0.3959179631E-01
4 0.3415517000E+02 -0.1124541765E+00
5 0.1307582000E+02 0.7328691275E-01
6 0.5003144000E+01 0.6655596413E+00
7 0.1875025000E+01 0.3760646876E+00
S 5
1 0.1307582000E+02 0.2210333984E-02
2 0.5003144000E+01 -0.8391342874E-01
3 0.1875025000E+01 -0.2159891771E+00
4 0.6683870000E+00 0.5631145456E+00
5 0.2163320000E+00 0.6517126381E+00
S 1
1 0.6025560700E+02 1.0000000
S 1
1 0.2189176300E+02 1.0000000
S 1
1 0.7953605000E+01 1.0000000
S 1
1 0.1283742000E+01 1.0000000
S 1
1 0.2072007030E+00 0.1000000000E+01
S 1
1 0.5800129414E-01 0.1000000000E+01
P 6
1 0.4075055500E+03 0.5450849435E-02
2 0.9607226300E+02 0.4153463234E-01
3 0.3014191300E+02 0.1706146413E+00
4 0.1088240500E+02 0.3941475213E+00
5 0.4098621000E+01 0.4604289055E+00
6 0.1509131000E+01 0.1357630349E+00
P 5
1 0.1088240500E+02 -0.4746765202E-02
2 0.4098621000E+01 -0.1983797362E-01
3 0.1509131000E+01 0.1374920328E+00
4 0.5190200000E+00 0.5542908524E+00
5 0.1601450000E+00 0.4569224728E+00
P 1
1 0.1578256330E+03 1.0000000
P 1
1 0.2348040100E+02 1.0000000
P 1
1 0.3493281000E+01 1.0000000
P 1
1 0.7804440000E+00 1.0000000
P 1
1 0.1743614453E+00 0.1000000000E+01
P 1
1 0.4718451221E-01 0.1000000000E+01
D 1
1 0.3434420000E+02 1.0000000
D 1
1 0.1019200500E+02 1.0000000
D 1
1 0.3083780711E+01 0.1000000000E+01
D 1
1 0.1352626000E+01 1.0000000
D 1
1 0.5932966344E+00 0.1000000000E+01
ARGON
S 9
1 0.9108072877E+05 0.4188709077E-03
2 0.1383967937E+05 0.3280153768E-02
3 0.3080216121E+04 0.1726656599E-01
4 0.8755900160E+03 0.6681974266E-01
5 0.2888562720E+03 0.1974342709E+00
6 0.1038047600E+03 0.4068612238E+00
7 0.3905749900E+02 0.3847290288E+00
8 0.1501248800E+02 0.7349683796E-01
9 0.5787508000E+01 0.1323187019E-02
S 7
1 0.8755900160E+03 -0.5962113103E-03
2 0.2888562720E+03 -0.5998182523E-02
3 0.1038047600E+03 -0.3896149822E-01
4 0.3905749900E+02 -0.1137301081E+00
5 0.1501248800E+02 0.6912837654E-01
6 0.5787508000E+01 0.6587496584E+00
7 0.2191690000E+01 0.3862703852E+00
S 6
1 0.3905749900E+02 0.5091331303E-04
2 0.1501248800E+02 0.3183357322E-02
3 0.5787508000E+01 -0.9313800065E-01
4 0.2191690000E+01 -0.2117032651E+00
5 0.7896030000E+00 0.5792393623E+00
6 0.2569330000E+00 0.6380094534E+00
S 1
1 0.6930951800E+02 1.0000000
S 1
1 0.2563434500E+02 1.0000000
S 1
1 0.9480944000E+01 1.0000000
S 1
1 0.2787013000E+01 1.0000000
S 1
1 0.8192685943E+00 0.1000000000E+01
S 1
1 0.8360475600E-01 0.1000000000E+01
P 6
1 0.4626698740E+03 0.5477653527E-02
2 0.1091143370E+03 0.4195722347E-01
3 0.3429081400E+02 0.1724550489E+00
4 0.1241350700E+02 0.3996628618E+00
5 0.4700524000E+01 0.4564647737E+00
6 0.1747099000E+01 0.1292381689E+00
P 6
1 0.3429081400E+02 -0.2173526680E-02
2 0.1241350700E+02 -0.7888769039E-02
3 0.4700524000E+01 -0.2483474690E-01
4 0.1747099000E+01 0.1590366970E+00
5 0.6080710000E+00 0.5609591239E+00
6 0.1890840000E+00 0.4336519009E+00
P 1
1 0.1806336370E+03 1.0000000
P 1
1 0.2799701900E+02 1.0000000
P 1
1 0.4339353000E+01 1.0000000
P 1
1 0.2088083000E+01 1.0000000
P 1
1 0.1004779280E+01 0.1000000000E+01
P 1
1 0.5879701400E-01 0.1000000000E+01
D 1
1 0.3103757400E+02 1.0000000
D 1
1 0.9175199000E+01 1.0000000
D 1
1 0.4111912000E+01 1.0000000
D 1
1 0.1842774737E+01 0.1000000000E+01
D 1
1 0.7211428877E+00 0.1000000000E+01
$END

967
data/basis/3zapa-nr Normal file
View File

@ -0,0 +1,967 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version v0.8.12
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: 3ZaPa-NR
! Description: Triple Zeta augmented + polarization (nonrelativistic)
! Role: orbital
! Version: 1 (Data from Supplemental Information of publications)
!----------------------------------------------------------------------
$DATA
HYDROGEN
S 6
1 0.4900000000E+02 0.2858829669E-02
2 0.1244050400E+02 0.1359826619E-01
3 0.2829825000E+01 0.7681981526E-01
4 0.7995040000E+00 0.2548902209E+00
5 0.2585190000E+00 0.4987633678E+00
6 0.8994700000E-01 0.2961894029E+00
S 1
1 0.3103180000E+00 0.1000000000E+01
S 1
1 0.9530200000E-01 0.1000000000E+01
S 1
1 0.2433971938E-01 0.1000000000E+01
P 1
1 0.1646798000E+01 0.1000000000E+01
P 1
1 0.4280520000E+00 0.1000000000E+01
P 1
1 0.1112635000E+00 0.1000000000E+01
D 1
1 0.1064733810E+01 0.1000000000E+01
HELIUM
S 7
1 0.5287276710E+03 0.9361632478E-03
2 0.7945110200E+02 0.7228605369E-02
3 0.1801203100E+02 0.3597814569E-01
4 0.5096066000E+01 0.1273785500E+00
5 0.1609886000E+01 0.3089348849E+00
6 0.5363380000E+00 0.4528136649E+00
7 0.1833730000E+00 0.2390443750E+00
S 1
1 0.9425970000E+00 0.1000000000E+01
S 1
1 0.2984770000E+00 0.1000000000E+01
S 1
1 0.6269490000E-01 0.9361632478E-03
P 1
1 0.3283856000E+01 0.1000000000E+01
P 1
1 0.7918470000E+00 0.1000000000E+01
P 1
1 0.1909406000E+00 0.1000000000E+01
D 1
1 0.1885921988E+01 0.1000000000E+01
LITHIUM
S 7
1 0.1023528986E+04 0.1176906560E-02
2 0.1568802470E+03 0.9082424897E-02
3 0.3477573100E+02 0.4639108683E-01
4 0.9874288000E+01 0.1562665162E+00
5 0.3194671000E+01 0.3631238427E+00
6 0.1068784000E+01 0.4683479353E+00
7 0.3477200000E+00 0.1201198716E+00
S 5
1 0.3194671000E+01 -0.7509097698E-02
2 0.1068784000E+01 -0.4456212389E-01
3 0.3477200000E+00 -0.1154669643E+00
4 0.1089060000E+00 0.3764137277E+00
5 0.3475700000E-01 0.7490225100E+00
S 1
1 0.1211160000E+00 0.1000000000E+01
S 1
1 0.3516400000E-01 0.1000000000E+01
S 1
1 0.8402212555E-02 0.1000000000E+01
P 5
1 0.3269148000E+01 0.8684745278E-02
2 0.6514370000E+00 0.4793297639E-01
3 0.1694970000E+00 0.2108924140E+00
4 0.5572500000E-01 0.5290231839E+00
5 0.2048200000E-01 0.3810909679E+00
P 1
1 0.5563990000E+00 0.1000000000E+01
P 1
1 0.2689100000E-01 0.1000000000E+01
P 1
1 0.7528261000E-02 0.1000000000E+01
D 1
1 0.1778530000E+00 0.1000000000E+01
D 1
1 0.7999600000E-01 0.1000000000E+01
D 1
1 0.3598117000E-01 0.1000000000E+01
F 1
1 0.1607629495E+00 0.1000000000E+01
BERYLLIUM
S 8
1 0.3605264893E+04 0.5057968348E-03
2 0.5665694960E+03 0.3917964404E-02
3 0.1230207180E+03 0.2131157000E-01
4 0.3450903200E+02 0.8018904122E-01
5 0.1148680500E+02 0.2133909797E+00
6 0.4154475000E+01 0.4109517450E+00
7 0.1512418000E+01 0.3776870027E+00
8 0.5271060000E+00 0.5068077217E-01
S 6
1 0.1148680500E+02 -0.3557189229E-02
2 0.4154475000E+01 -0.1743701452E-01
3 0.1512418000E+01 -0.8669752678E-01
4 0.5271060000E+00 -0.3108383636E-02
5 0.1742870000E+00 0.5416130096E+00
6 0.5728900000E-01 0.5466090179E+00
S 1
1 0.3863980000E+00 0.1000000000E+01
S 1
1 0.5789800000E-01 0.1000000000E+01
S 1
1 0.1883117800E-01 0.1000000000E+01
P 5
1 0.7442141000E+01 0.1072920376E-01
2 0.1578057000E+01 0.6279258237E-01
3 0.4360590000E+00 0.2472069018E+00
4 0.1444770000E+00 0.5220916062E+00
5 0.5005500000E-01 0.3562712247E+00
P 1
1 0.3973830000E+00 0.1000000000E+01
P 1
1 0.1835900000E+00 0.1000000000E+01
P 1
1 0.1734188200E-01 0.1000000000E+01
D 1
1 0.4120860000E+00 0.1000000000E+01
D 1
1 0.1686230000E+00 0.1000000000E+01
D 1
1 0.6899947000E-01 0.1000000000E+01
F 1
1 0.3201466944E+00 0.1000000000E+01
BORON
S 8
1 0.5829165067E+04 0.4945001096E-03
2 0.9122056560E+03 0.3831758535E-02
3 0.1988655040E+03 0.2076150037E-01
4 0.5584009600E+02 0.7873594197E-01
5 0.1854911200E+02 0.2135522291E+00
6 0.6713220000E+01 0.4137040531E+00
7 0.2467288000E+01 0.3737702446E+00
8 0.8767780000E+00 0.5166459256E-01
S 7
1 0.5584009600E+02 -0.3524406774E-03
2 0.1854911200E+02 -0.4367059940E-02
3 0.6713220000E+01 -0.2308112905E-01
4 0.2467288000E+01 -0.9434591932E-01
5 0.8767780000E+00 0.2942758098E-01
6 0.2957540000E+00 0.5676314143E+00
7 0.9675200000E-01 0.5043162092E+00
S 1
1 0.6811950000E+00 0.1000000000E+01
S 1
1 0.9638000000E-01 0.1000000000E+01
S 1
1 0.3173481087E-01 0.1000000000E+01
P 6
1 0.2243545800E+02 0.5031967739E-02
2 0.5098684000E+01 0.3286766619E-01
3 0.1496516000E+01 0.1316624430E+00
4 0.5088020000E+00 0.3319141269E+00
5 0.1815410000E+00 0.4719490429E+00
6 0.6484400000E-01 0.2589252699E+00
P 1
1 0.3420050000E+00 0.1000000000E+01
P 1
1 0.1036870000E+00 0.1000000000E+01
P 1
1 0.2518422528E-01 0.1000000000E+01
D 1
1 0.7003870000E+00 0.1000000000E+01
D 1
1 0.2255380000E+00 0.1000000000E+01
D 1
1 0.7262754000E-01 0.1000000000E+01
F 1
1 0.5364897445E+00 0.1000000000E+01
CARBON
S 9
1 0.1015500000E+05 0.3156732957E-03
2 0.2346160177E+04 0.1725749618E-02
3 0.5154085610E+03 0.1037328263E-01
4 0.1440339340E+03 0.4080649103E-01
5 0.4728273700E+02 0.1273885730E+00
6 0.1712956000E+02 0.2943114843E+00
7 0.6528889000E+01 0.4369101365E+00
8 0.2526241000E+01 0.2320752643E+00
9 0.9666760000E+00 0.1059361372E-01
S 7
1 0.4728273700E+02 -0.1492554323E-02
2 0.1712956000E+02 -0.9591417528E-02
3 0.6528889000E+01 -0.4955239610E-01
4 0.2526241000E+01 -0.9028977181E-01
5 0.9666760000E+00 0.1693337610E+00
6 0.3588470000E+00 0.5866037274E+00
7 0.1273270000E+00 0.3797681152E+00
S 1
1 0.9995730000E+00 0.1000000000E+01
S 1
1 0.1337080000E+00 0.1000000000E+01
S 1
1 0.5030293341E-01 0.1000000000E+01
P 6
1 0.3471745600E+02 0.5324816608E-02
2 0.7967846000E+01 0.3579802669E-01
3 0.2381698000E+01 0.1418242579E+00
4 0.8160440000E+00 0.3420609549E+00
5 0.2896050000E+00 0.4643373158E+00
6 0.1008240000E+00 0.2506918539E+00
P 1
1 0.4829570000E+00 0.1000000000E+01
P 1
1 0.1464080000E+00 0.1000000000E+01
P 1
1 0.4089341379E-01 0.1000000000E+01
D 1
1 0.1152629000E+01 0.1000000000E+01
D 1
1 0.3512870000E+00 0.1000000000E+01
D 1
1 0.1070618000E+00 0.1000000000E+01
F 1
1 0.8081965655E+00 0.1000000000E+01
NITROGEN
S 9
1 0.2072447294E+05 0.2406152802E-03
2 0.3241297059E+04 0.1847563269E-02
3 0.7124451110E+03 0.1012472272E-01
4 0.1992237930E+03 0.4048953304E-01
5 0.6546155900E+02 0.1261838912E+00
6 0.2375162000E+02 0.2939695534E+00
7 0.9072911000E+01 0.4369527941E+00
8 0.3519491000E+01 0.2324830976E+00
9 0.1349102000E+01 0.1160371008E-01
S 7
1 0.6546155900E+02 -0.1573249931E-02
2 0.2375162000E+02 -0.1024095091E-01
3 0.9072911000E+01 -0.5209803717E-01
4 0.3519491000E+01 -0.8742132140E-01
5 0.1349102000E+01 0.1845716863E+00
6 0.5002440000E+00 0.5858846416E+00
7 0.1761940000E+00 0.3679491589E+00
S 1
1 0.1364532000E+01 0.1000000000E+01
S 1
1 0.1741490000E+00 0.1000000000E+01
S 1
1 0.6289344786E-01 0.1000000000E+01
P 7
1 0.8690171600E+02 0.2162940339E-02
2 0.2041698200E+02 0.1619365079E-01
3 0.6310652000E+01 0.6974846967E-01
4 0.2258484000E+01 0.2027255959E+00
5 0.8593620000E+00 0.3735159869E+00
6 0.3289750000E+00 0.4056178668E+00
7 0.1220340000E+00 0.1774483509E+00
P 1
1 0.6338400000E+00 0.1000000000E+01
P 1
1 0.1935270000E+00 0.1000000000E+01
P 1
1 0.5511647765E-01 0.1000000000E+01
D 1
1 0.1739181000E+01 0.1000000000E+01
D 1
1 0.5118650000E+00 0.1000000000E+01
D 1
1 0.1506489000E+00 0.1000000000E+01
F 1
1 0.1135972813E+01 0.1000000000E+01
OXYGEN
S 9
1 0.2745879784E+05 0.2375787405E-03
2 0.4297136357E+04 0.1823222218E-02
3 0.9445833820E+03 0.9996448022E-02
4 0.2640945520E+03 0.4003728095E-01
5 0.8678909100E+02 0.1251636091E+00
6 0.3151961800E+02 0.2931027755E+00
7 0.1206385800E+02 0.4368066615E+00
8 0.4692205000E+01 0.2336964467E+00
9 0.1802713000E+01 0.1253807717E-01
S 7
1 0.8678909100E+02 -0.1629763628E-02
2 0.3151961800E+02 -0.1078045138E-01
3 0.1206385800E+02 -0.5402166411E-01
4 0.4692205000E+01 -0.8607613537E-01
5 0.1802713000E+01 0.1967703106E+00
6 0.6682620000E+00 0.5881515793E+00
7 0.2339100000E+00 0.3557517766E+00
S 1
1 0.1866456000E+01 0.1000000000E+01
S 1
1 0.2495200000E+00 0.1000000000E+01
S 1
1 0.8213765825E-01 0.1000000000E+01
P 7
1 0.1113840550E+03 0.2375442280E-02
2 0.2615828700E+02 0.1789814230E-01
3 0.8119815000E+01 0.7725970482E-01
4 0.2914508000E+01 0.2164306570E+00
5 0.1101603000E+01 0.3755684811E+00
6 0.4126960000E+00 0.3942350471E+00
7 0.1480310000E+00 0.1776475400E+00
P 1
1 0.7308340000E+00 0.1000000000E+01
P 1
1 0.2184890000E+00 0.1000000000E+01
P 1
1 0.6340484127E-01 0.1000000000E+01
D 1
1 0.2431609000E+01 0.1000000000E+01
D 1
1 0.6959140000E+00 0.1000000000E+01
D 1
1 0.1991670000E+00 0.1000000000E+01
F 1
1 0.1491326602E+01 0.1000000000E+01
FLUORINE
S 9
1 0.3513911922E+05 0.2354649073E-03
2 0.5491756542E+04 0.1809446821E-02
3 0.1207090973E+04 0.9919258808E-02
4 0.3375494610E+03 0.3975638676E-01
5 0.1109496670E+03 0.1245797303E+00
6 0.4030933100E+02 0.2929883472E+00
7 0.1544075800E+02 0.4369775987E+00
8 0.6013335000E+01 0.2337305389E+00
9 0.2312966000E+01 0.1306642461E-01
S 7
1 0.1109496670E+03 -0.1676732081E-02
2 0.4030933100E+02 -0.1121311549E-01
3 0.1544075800E+02 -0.5558382528E-01
4 0.6013335000E+01 -0.8440463567E-01
5 0.2312966000E+01 0.2063222171E+00
6 0.8570220000E+00 0.5887236205E+00
7 0.2985380000E+00 0.3470600007E+00
S 1
1 0.2454945000E+01 0.1000000000E+01
S 1
1 0.3332050000E+00 0.1000000000E+01
S 1
1 0.1035668022E+00 0.1000000000E+01
P 8
1 0.2405371140E+03 0.1001008631E-02
2 0.5701998600E+02 0.8155380756E-02
3 0.1801984400E+02 0.3803944513E-01
4 0.6664284000E+01 0.1218653311E+00
5 0.2643653000E+01 0.2651130522E+00
6 0.1064168000E+01 0.3720348303E+00
7 0.4195450000E+00 0.3347027562E+00
8 0.1576840000E+00 0.1291955241E+00
P 1
1 0.9214480000E+00 0.1000000000E+01
P 1
1 0.2698430000E+00 0.1000000000E+01
P 1
1 0.8149793094E-01 0.1000000000E+01
D 1
1 0.3226467000E+01 0.1000000000E+01
D 1
1 0.9062990000E+00 0.1000000000E+01
D 1
1 0.2545750000E+00 0.1000000000E+01
F 1
1 0.1976769772E+01 0.1000000000E+01
NEON
S 9
1 0.4367990754E+05 0.2340587321E-03
2 0.6834498598E+04 0.1797196182E-02
3 0.1501929049E+04 0.9859283234E-02
4 0.4199198530E+03 0.3954894552E-01
5 0.1380348820E+03 0.1241387290E+00
6 0.5017540500E+02 0.2927946310E+00
7 0.1923813200E+02 0.4369700017E+00
8 0.7500406000E+01 0.2339157469E+00
9 0.2886683000E+01 0.1356483789E-01
S 7
1 0.1380348820E+03 -0.1712540810E-02
2 0.5017540500E+02 -0.1154364517E-01
3 0.1923813200E+02 -0.5669342647E-01
4 0.7500406000E+01 -0.8289084865E-01
5 0.2886683000E+01 0.2130658365E+00
6 0.1068525000E+01 0.5885783813E+00
7 0.3706210000E+00 0.3413841040E+00
S 1
1 0.3396848000E+01 0.1000000000E+01
S 1
1 0.4865490000E+00 0.1000000000E+01
S 1
1 0.1285509700E+00 0.1000000000E+01
P 8
1 0.2978837350E+03 0.1035505460E-02
2 0.7063338000E+02 0.8459707730E-02
3 0.2236950300E+02 0.3967122550E-01
4 0.8291497000E+01 0.1263511360E+00
5 0.3291568000E+01 0.2697447630E+00
6 0.1321942000E+01 0.3712752910E+00
7 0.5176760000E+00 0.3298168570E+00
8 0.1921560000E+00 0.1281599770E+00
P 1
1 0.1307717000E+01 0.1000000000E+01
P 1
1 0.3937510000E+00 0.1000000000E+01
P 1
1 0.7132632800E-01 0.1000000000E+01
D 1
1 0.4055174000E+01 0.1000000000E+01
D 1
1 0.1129099000E+01 0.1000000000E+01
D 1
1 0.3143797400E+00 0.1000000000E+01
F 1
1 0.2606249795E+01 0.1000000000E+01
SODIUM
S 10
1 0.8852785182E+05 0.1216190038E-03
2 0.1417482495E+05 0.9170211091E-03
3 0.3097873357E+04 0.5158725677E-02
4 0.8560266710E+03 0.2137704889E-01
5 0.2800334490E+03 0.7074288682E-01
6 0.1025542080E+03 0.1853506402E+00
7 0.4012265000E+02 0.3621807530E+00
8 0.1613572000E+02 0.3888427152E+00
9 0.6466469000E+01 0.1169369988E+00
10 0.2520228000E+01 0.9595787274E-03
S 8
1 0.2800334490E+03 -0.5649211019E-03
2 0.1025542080E+03 -0.4679885723E-02
3 0.4012265000E+02 -0.2539962202E-01
4 0.1613572000E+02 -0.8446761914E-01
5 0.6466469000E+01 -0.1975379102E-01
6 0.2520228000E+01 0.3943324395E+00
7 0.9377030000E+00 0.5929786472E+00
8 0.3286220000E+00 0.1306993040E+00
S 5
1 0.2520228000E+01 -0.6141872859E-02
2 0.9377030000E+00 -0.3946385726E-01
3 0.3286220000E+00 -0.1584464378E+00
4 0.1074810000E+00 0.3085795222E+00
5 0.3261800000E-01 0.8297849293E+00
S 1
1 0.2893610000E+00 0.1000000000E+01
S 1
1 0.1076130000E+00 0.1000000000E+01
S 1
1 0.7595609881E-02 0.1000000000E+01
P 8
1 0.2121128390E+03 0.2812574844E-02
2 0.5015023400E+02 0.2150685065E-01
3 0.1566269000E+02 0.9405091850E-01
4 0.5658985000E+01 0.2494785316E+00
5 0.2144801000E+01 0.4036243679E+00
6 0.7955270000E+00 0.3767025040E+00
7 0.2754050000E+00 0.1076515327E+00
8 0.8621600000E-01 -0.4032472970E-02
P 6
1 0.5658985000E+01 -0.1260461019E-03
2 0.2144801000E+01 -0.1860980137E-02
3 0.7955270000E+00 -0.2302779772E-02
4 0.2754050000E+00 -0.1214331603E-01
5 0.8621600000E-01 0.3164428502E+00
6 0.2386900000E-01 0.7783990583E+00
P 1
1 0.1095780000E+00 0.1000000000E+01
P 1
1 0.6120700000E-01 0.1000000000E+01
P 1
1 0.3418840000E-01 0.1000000000E+01
D 1
1 0.7738987600E+00 0.1000000000E+01
D 1
1 0.1665030000E+00 0.1000000000E+01
D 1
1 0.7586800000E-01 0.1000000000E+01
D 1
1 0.3456900000E-01 0.1000000000E+01
F 1
1 0.1388577157E+00 0.1000000000E+01
MAGNESIUM
S 10
1 0.1079991490E+06 0.1177550789E-03
2 0.1740966310E+05 0.8825583669E-03
3 0.3802125720E+04 0.4986800793E-02
4 0.1047085950E+04 0.2079615451E-01
5 0.3414742550E+03 0.6916673654E-01
6 0.1248972530E+03 0.1821552486E+00
7 0.4892369000E+02 0.3579106657E+00
8 0.1975216800E+02 0.3909896017E+00
9 0.7969964000E+01 0.1238211738E+00
10 0.3138865000E+01 0.1373280401E-02
S 8
1 0.1248972530E+03 -0.4560382704E-02
2 0.4892369000E+02 -0.2412070289E-01
3 0.1975216800E+02 -0.8428911994E-01
4 0.7969964000E+01 -0.2647453848E-01
5 0.3138865000E+01 0.4038666977E+00
6 0.1186472000E+01 0.5984111603E+00
7 0.4260130000E+00 0.1219657111E+00
8 0.1446950000E+00 -0.9172749683E-02
S 5
1 0.3138865000E+01 -0.6558115660E-02
2 0.1186472000E+01 -0.8452902533E-01
3 0.4260130000E+00 -0.1280638261E+00
4 0.1446950000E+00 0.4911724401E+00
5 0.4656500000E-01 0.6671270594E+00
S 1
1 0.5628680000E+00 0.1000000000E+01
S 1
1 0.1689310000E+00 0.1000000000E+01
S 1
1 0.1498530900E-01 0.1000000000E+01
P 8
1 0.2895637900E+03 0.2395100300E-02
2 0.6872570500E+02 0.1874369030E-01
3 0.2152703900E+02 0.8459019628E-01
4 0.7857521000E+01 0.2335581320E+00
5 0.3038603000E+01 0.3993535309E+00
6 0.1162524000E+01 0.3880479269E+00
7 0.4209410000E+00 0.1140490414E+00
8 0.1410190000E+00 -0.1847861989E-02
P 5
1 0.3038603000E+01 -0.2219860529E-02
2 0.1162524000E+01 -0.8788561840E-02
3 0.4209410000E+00 0.2131702844E-01
4 0.1410190000E+00 0.4485831990E+00
5 0.4355200000E-01 0.6349591138E+00
P 1
1 0.2017810000E+00 0.1000000000E+01
P 1
1 0.1202310000E+00 0.1000000000E+01
P 1
1 0.1345050500E-01 0.1000000000E+01
D 1
1 0.1139089255E+01 0.1000000000E+01
D 1
1 0.2645220000E+00 0.1000000000E+01
D 1
1 0.1165500000E+00 0.1000000000E+01
D 1
1 0.5135260000E-01 0.1000000000E+01
F 1
1 0.2150036814E+00 0.1000000000E+01
ALUMINIUM
S 10
1 0.1347070712E+06 0.1097891051E-03
2 0.2157273060E+05 0.8271363747E-03
3 0.4720712340E+04 0.4647768831E-02
4 0.1304486410E+04 0.1934384365E-01
5 0.4260601510E+03 0.6464155675E-01
6 0.1557306430E+03 0.1727977330E+00
7 0.6093953300E+02 0.3474392889E+00
8 0.2464612700E+02 0.3983800520E+00
9 0.1002427100E+02 0.1407815083E+00
10 0.4016463000E+01 0.2883301281E-02
S 8
1 0.4260601510E+03 -0.5422568604E-03
2 0.1557306430E+03 -0.4347429133E-02
3 0.6093953300E+02 -0.2483924251E-01
4 0.2464612700E+02 -0.8398461766E-01
5 0.1002427100E+02 -0.4161543580E-01
6 0.4016463000E+01 0.3767441929E+00
7 0.1561462000E+01 0.6162699834E+00
8 0.5826090000E+00 0.1324743193E+00
S 5
1 0.4016463000E+01 -0.6767393579E-02
2 0.1561462000E+01 -0.1100400580E+00
3 0.5826090000E+00 -0.1195142064E+00
4 0.2070000000E+00 0.5788755052E+00
5 0.6961500000E-01 0.5893469704E+00
S 1
1 0.3633540000E+00 0.1000000000E+01
S 1
1 0.6670800000E-01 0.1000000000E+01
S 1
1 0.2091595027E-01 0.1000000000E+01
P 8
1 0.5827422140E+03 0.9887479989E-03
2 0.1408480230E+03 0.8278795992E-02
3 0.4415467300E+02 0.4141143650E-01
4 0.1642922700E+02 0.1346299302E+00
5 0.6712685000E+01 0.2856091141E+00
6 0.2819981000E+01 0.4043354580E+00
7 0.1155456000E+01 0.3023817729E+00
8 0.4442280000E+00 0.5197248868E-01
P 6
1 0.6712685000E+01 -0.2034077690E-02
2 0.2819981000E+01 -0.3855800144E-02
3 0.1155456000E+01 -0.1231597247E-01
4 0.4442280000E+00 0.1132043494E+00
5 0.1565090000E+00 0.5094469172E+00
6 0.5015200000E-01 0.5135894884E+00
P 1
1 0.1421740000E+00 0.1000000000E+01
P 1
1 0.4963700000E-01 0.1000000000E+01
P 1
1 0.1363183109E-01 0.1000000000E+01
D 1
1 0.1529349490E+01 0.1000000000E+01
D 1
1 0.3386440000E+00 0.1000000000E+01
D 1
1 0.1221390000E+00 0.1000000000E+01
D 1
1 0.4405190000E-01 0.1000000000E+01
F 1
1 0.2867304497E+00 0.1000000000E+01
SILICON
S 10
1 0.1633439724E+06 0.1044179988E-03
2 0.2600137445E+05 0.7902880082E-03
3 0.5701087197E+04 0.4417087796E-02
4 0.1580413323E+04 0.1834256061E-01
5 0.5168487860E+03 0.6151838236E-01
6 0.1887545650E+03 0.1663373226E+00
7 0.7376585400E+02 0.3400477056E+00
8 0.2986275600E+02 0.4025572166E+00
9 0.1222114300E+02 0.1530380367E+00
10 0.4963393000E+01 0.4413439902E-02
S 8
1 0.5168487860E+03 -0.5145162396E-03
2 0.1887545650E+03 -0.4147389148E-02
3 0.7376585400E+02 -0.2415763874E-01
4 0.2986275600E+02 -0.8331299262E-01
5 0.1222114300E+02 -0.5143885997E-01
6 0.4963393000E+01 0.3595483011E+00
7 0.1971436000E+01 0.6255404996E+00
8 0.7560310000E+00 0.1442694291E+00
S 5
1 0.4963393000E+01 -0.6818283156E-02
2 0.1971436000E+01 -0.1285534711E+00
3 0.7560310000E+00 -0.1058788515E+00
4 0.2762590000E+00 0.6177534108E+00
5 0.9469400000E-01 0.5514577328E+00
S 1
1 0.4825910000E+00 0.1000000000E+01
S 1
1 0.8910200000E-01 0.1000000000E+01
S 1
1 0.3033215462E-01 0.1000000000E+01
P 8
1 0.6778833930E+03 0.1038000640E-02
2 0.1633859920E+03 0.8703845236E-02
3 0.5137560400E+02 0.4351646166E-01
4 0.1914211900E+02 0.1418052407E+00
5 0.7816878000E+01 0.2996788579E+00
6 0.3290802000E+01 0.4133059903E+00
7 0.1364239000E+01 0.2761082606E+00
8 0.5394610000E+00 0.3757998074E-01
P 6
1 0.7816878000E+01 -0.2922916276E-02
2 0.3290802000E+01 -0.6336076319E-02
3 0.1364239000E+01 -0.8165847843E-02
4 0.5394610000E+00 0.1821364003E+00
5 0.1995810000E+00 0.5436727814E+00
6 0.6852000000E-01 0.4101331745E+00
P 1
1 0.4974390000E+00 0.1000000000E+01
P 1
1 0.2481590000E+00 0.1000000000E+01
P 1
1 0.2442645675E-01 0.1000000000E+01
D 1
1 0.2083409940E+01 0.1000000000E+01
D 1
1 0.4684380000E+00 0.1000000000E+01
D 1
1 0.1652280000E+00 0.1000000000E+01
D 1
1 0.5827941000E-01 0.1000000000E+01
F 1
1 0.3775452844E+00 0.1000000000E+01
PHOSPHORUS
S 10
1 0.1945653043E+06 0.1001525047E-03
2 0.3081925888E+05 0.7612055071E-03
3 0.6763176909E+04 0.4241324601E-02
4 0.1878264281E+04 0.1759458858E-01
5 0.6146629740E+03 0.5917955061E-01
6 0.2243313830E+03 0.1613720076E+00
7 0.8760420300E+02 0.3340134400E+00
8 0.3550356700E+02 0.4052070798E+00
9 0.1460132100E+02 0.1629483649E+00
10 0.5990830000E+01 0.5901117100E-02
S 8
1 0.6146629740E+03 -0.4966285635E-03
2 0.2243313830E+03 -0.4001807839E-02
3 0.8760420300E+02 -0.2369944186E-01
4 0.3550356700E+02 -0.8279859434E-01
5 0.1460132100E+02 -0.5903661193E-01
6 0.5990830000E+01 0.3475121201E+00
7 0.2417178000E+01 0.6322841645E+00
8 0.9452990000E+00 0.1525379912E+00
S 5
1 0.5990830000E+01 -0.6935069677E-02
2 0.2417178000E+01 -0.1427001820E+00
3 0.9452990000E+00 -0.9220940955E-01
4 0.3521690000E+00 0.6393962433E+00
5 0.1221570000E+00 0.5280173677E+00
S 1
1 0.6161670000E+00 0.1000000000E+01
S 1
1 0.1111860000E+00 0.1000000000E+01
S 1
1 0.3774612371E-01 0.1000000000E+01
P 8
1 0.7842488010E+03 0.1073873931E-02
2 0.1883500330E+03 0.9007361567E-02
3 0.5948454000E+02 0.4494022054E-01
4 0.2220180400E+02 0.1470652708E+00
5 0.9051861000E+01 0.3118359881E+00
6 0.3811837000E+01 0.4194968735E+00
7 0.1595077000E+01 0.2537692078E+00
8 0.6457540000E+00 0.2851578317E-01
P 6
1 0.9051861000E+01 -0.3637457621E-02
2 0.3811837000E+01 -0.9087290026E-02
3 0.1595077000E+01 0.1289206580E-02
4 0.6457540000E+00 0.2344507677E+00
5 0.2478700000E+00 0.5474684585E+00
6 0.8851000000E-01 0.3475518247E+00
P 1
1 0.7191140000E+00 0.1000000000E+01
P 1
1 0.3404660000E+00 0.1000000000E+01
P 1
1 0.3410056257E-01 0.1000000000E+01
D 1
1 0.2685520556E+01 0.1000000000E+01
D 1
1 0.6238600000E+00 0.1000000000E+01
D 1
1 0.2172060000E+00 0.1000000000E+01
D 1
1 0.7562345000E-01 0.1000000000E+01
F 1
1 0.4855346950E+00 0.1000000000E+01
SULFUR
S 10
1 0.2274088948E+06 0.9716138112E-04
2 0.3591373963E+05 0.7400530246E-03
3 0.7890426674E+04 0.4111567757E-02
4 0.2194934679E+04 0.1704005083E-01
5 0.7186691190E+03 0.5744871346E-01
6 0.2621315090E+03 0.1576866844E+00
7 0.1022966990E+03 0.3294750719E+00
8 0.4149342400E+02 0.4068332950E+00
9 0.1713287600E+02 0.1704847190E+00
10 0.7087430000E+01 0.7164208817E-02
S 8
1 0.7186691190E+03 -0.4857591984E-03
2 0.2621315090E+03 -0.3904693042E-02
3 0.1022966990E+03 -0.2345606134E-01
4 0.4149342400E+02 -0.8258839707E-01
5 0.1713287600E+02 -0.6470934394E-01
6 0.7087430000E+01 0.3398482225E+00
7 0.2895517000E+01 0.6368622052E+00
8 0.1149720000E+01 0.1578787718E+00
S 5
1 0.7087430000E+01 -0.7226432396E-02
2 0.2895517000E+01 -0.1554375842E+00
3 0.1149720000E+01 -0.7804293560E-01
4 0.4345060000E+00 0.6602484453E+00
5 0.1518050000E+00 0.5043044190E+00
S 1
1 0.7893320000E+00 0.1000000000E+01
S 1
1 0.1444800000E+00 0.1000000000E+01
S 1
1 0.4630744924E-01 0.1000000000E+01
P 8
1 0.8846228520E+03 0.1132478655E-02
2 0.2121472510E+03 0.9491744645E-02
3 0.6711297000E+02 0.4736421217E-01
4 0.2506567900E+02 0.1545646539E+00
5 0.1021452400E+02 0.3256209588E+00
6 0.4302814000E+01 0.4238016487E+00
7 0.1806352000E+01 0.2291565988E+00
8 0.7360330000E+00 0.1981541646E-01
P 6
1 0.1021452400E+02 -0.4231104312E-02
2 0.4302814000E+01 -0.1239271521E-01
3 0.1806352000E+01 0.1992817257E-01
4 0.7360330000E+00 0.2896914815E+00
5 0.2843140000E+00 0.5297303463E+00
6 0.1012320000E+00 0.3053100645E+00
P 1
1 0.8731730000E+00 0.1000000000E+01
P 1
1 0.3839810000E+00 0.1000000000E+01
P 1
1 0.4007558587E-01 0.1000000000E+01
D 1
1 0.3550092081E+01 0.1000000000E+01
D 1
1 0.7891650000E+00 0.1000000000E+01
D 1
1 0.2699620000E+00 0.1000000000E+01
D 1
1 0.9235011000E-01 0.1000000000E+01
F 1
1 0.5810631407E+00 0.1000000000E+01
CHLORINE
S 10
1 0.2626549464E+06 0.9469817934E-04
2 0.4136487126E+05 0.7230181428E-03
3 0.9092113079E+04 0.4010204819E-02
4 0.2531625587E+04 0.1661299847E-01
5 0.8291555470E+03 0.5610721737E-01
6 0.3023237690E+03 0.1547571003E+00
7 0.1179546820E+03 0.3256609654E+00
8 0.4789520800E+02 0.4078336463E+00
9 0.1984551300E+02 0.1767320009E+00
10 0.8264736000E+01 0.8340709857E-02
S 8
1 0.8291555470E+03 -0.4791175455E-03
2 0.3023237690E+03 -0.3832727517E-02
3 0.1179546820E+03 -0.2330165516E-01
4 0.4789520800E+02 -0.8243668432E-01
5 0.1984551300E+02 -0.6938927222E-01
6 0.8264736000E+01 0.3342967948E+00
7 0.3409966000E+01 0.6404402164E+00
8 0.1370094000E+01 0.1617931122E+00
S 6
1 0.1984551300E+02 0.3430895643E-03
2 0.8264736000E+01 -0.8393838675E-02
3 0.3409966000E+01 -0.1660778734E+00
4 0.1370094000E+01 -0.6533926298E-01
5 0.5235190000E+00 0.6731960913E+00
6 0.1839030000E+00 0.4881561023E+00
S 1
1 0.9818890000E+00 0.1000000000E+01
S 1
1 0.1798350000E+00 0.1000000000E+01
S 1
1 0.5591472248E-01 0.1000000000E+01
P 8
1 0.1008265931E+04 0.1148883642E-02
2 0.2418859760E+03 0.9636948148E-02
3 0.7656584300E+02 0.4831526434E-01
4 0.2862304100E+02 0.1578096198E+00
5 0.1168512900E+02 0.3325356636E+00
6 0.4938166000E+01 0.4256516030E+00
7 0.2083386000E+01 0.2159067242E+00
8 0.8544110000E+00 0.1613710801E-01
P 7
1 0.2862304100E+02 -0.1654777361E-02
2 0.1168512900E+02 -0.5541584090E-02
3 0.4938166000E+01 -0.1816572884E-01
4 0.2083386000E+01 0.3517217425E-01
5 0.8544110000E+00 0.3217839172E+00
6 0.3322960000E+00 0.5169492920E+00
7 0.1188900000E+00 0.2783093123E+00
P 1
1 0.1146462000E+01 0.1000000000E+01
P 1
1 0.5018840000E+00 0.1000000000E+01
P 1
1 0.5091067256E-01 0.1000000000E+01
D 1
1 0.4374047397E+01 0.1000000000E+01
D 1
1 0.9770110000E+00 0.1000000000E+01
D 1
1 0.3281510000E+00 0.1000000000E+01
D 1
1 0.1102168000E+00 0.1000000000E+01
F 1
1 0.7268856502E+00 0.1000000000E+01
ARGON
S 10
1 0.2990256150E+06 0.9299436871E-04
2 0.4713052108E+05 0.7087545274E-03
3 0.1037643520E+05 0.3922540292E-02
4 0.2892592488E+04 0.1624301119E-01
5 0.9476686840E+03 0.5494072409E-01
6 0.3454531910E+03 0.1521624625E+00
7 0.1347766830E+03 0.3221453332E+00
8 0.5478467300E+02 0.4085599424E+00
9 0.2276903100E+02 0.1824207417E+00
10 0.9534331000E+01 0.9487274371E-02
S 8
1 0.3454531910E+03 -0.3650076520E-02
2 0.1347766830E+03 -0.2138587203E-01
3 0.5478467300E+02 -0.8115985893E-01
4 0.2276903100E+02 -0.7278544777E-01
5 0.9534331000E+01 0.3303352598E+00
6 0.3964716000E+01 0.6423879719E+00
7 0.1607766000E+01 0.1687943136E+00
8 0.6196300000E+00 -0.6121021884E-02
S 7
1 0.5478467300E+02 0.1728403546E-02
2 0.2276903100E+02 0.7194724128E-03
3 0.9534331000E+01 -0.1326766098E-01
4 0.3964716000E+01 -0.1871364295E+00
5 0.1607766000E+01 -0.5515554141E-01
6 0.6196300000E+00 0.6829078411E+00
7 0.2186490000E+00 0.4799972716E+00
S 1
1 0.1304016000E+01 0.1000000000E+01
S 1
1 0.2342860000E+00 0.1000000000E+01
S 1
1 0.7715473000E-01 0.1000000000E+01
P 8
1 0.1148224808E+04 0.1148223862E-02
2 0.2756092380E+03 0.9647493895E-02
3 0.8726087500E+02 0.4864166650E-01
4 0.3265458500E+02 0.1592381934E+00
5 0.1336326600E+02 0.3364577611E+00
6 0.5670084000E+01 0.4266445575E+00
7 0.2405322000E+01 0.2079075353E+00
8 0.9929110000E+00 0.1433101806E-01
P 8
1 0.8726087500E+02 -0.1269993554E-03
2 0.3265458500E+02 -0.2059609879E-02
3 0.1336326600E+02 -0.6889434796E-02
4 0.5670084000E+01 -0.2079461888E-01
5 0.2405322000E+01 0.4693289098E-01
6 0.9929110000E+00 0.3428148752E+00
7 0.3888750000E+00 0.5067090368E+00
8 0.1400750000E+00 0.2593551961E+00
P 1
1 0.1541579000E+01 0.1000000000E+01
P 1
1 0.6945560000E+00 0.1000000000E+01
P 1
1 0.5045581600E-01 0.1000000000E+01
D 1
1 0.3622871340E+01 0.1000000000E+01
D 1
1 0.1196375000E+01 0.1000000000E+01
D 1
1 0.3950770000E+00 0.1000000000E+01
D 1
1 0.1304650000E+00 0.1000000000E+01
F 1
1 0.9100606152E+00 0.1000000000E+01
$END

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14
ocaml/Molecule.ml
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@ -150,14 +150,18 @@ let of_xyz_file
let lines = let lines =
match Io_ext.input_lines filename with match Io_ext.input_lines filename with
| natoms :: title :: rest -> | natoms :: title :: rest ->
begin let natoms =
try try
if (int_of_string @@ String_ext.strip natoms) <= 0 then int_of_string @@ String_ext.strip natoms
raise XYZError
with with
| _ -> raise XYZError | _ -> raise XYZError
end; in
String.concat "\n" rest if natoms <= 0 then
raise XYZError;
let a = Array.of_list rest in
Array.sub a 0 natoms
|> Array.to_list
|> String.concat "\n"
| _ -> raise XYZError | _ -> raise XYZError
in in
of_xyz_string ~charge:charge ~multiplicity:multiplicity of_xyz_string ~charge:charge ~multiplicity:multiplicity

6
src/ao_one_e_ints/EZFIO.cfg
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@ -92,3 +92,9 @@ doc: Read/Write |AO| one-electron integrals from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: None default: None
[lin_dep_cutoff]
type: Threshold
doc: Remove linear dependencies when the eigenvalues of the overlap matrix are below this value
interface: ezfio,provider,ocaml
default: 1.e-6

67
src/dft_one_e/effective_pot.irp.f
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@ -31,20 +31,73 @@
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, ao_effective_one_e_potential, (ao_num, ao_num,N_states)] BEGIN_PROVIDER [double precision, effective_one_e_potential_sa, (mo_num, mo_num)]
&BEGIN_PROVIDER [double precision, ao_effective_one_e_potential_without_kin, (ao_num, ao_num,N_states)] &BEGIN_PROVIDER [double precision, effective_one_e_potential_without_kin_sa, (mo_num, mo_num)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! ao_effective_one_e_potential(i,j) = $\rangle i_{AO}| v_{H}^{sr} |j_{AO}\rangle + \rangle i_{AO}| h_{core} |j_{AO}\rangle + \rangle i_{AO}|v_{xc} |j_{AO}\rangle$ ! State-averaged potential in MO basis
!
END_DOC END_DOC
integer :: istate integer :: istate
effective_one_e_potential_sa(:,:) = 0.d0
effective_one_e_potential_without_kin_sa(:,:) = 0.d0
do istate = 1, N_states do istate = 1, N_states
call mo_to_ao_no_overlap(effective_one_e_potential(1,1,istate),size(effective_one_e_potential,1),ao_effective_one_e_potential(1,1,istate),size(ao_effective_one_e_potential,1)) effective_one_e_potential_sa(:,:) += effective_one_e_potential(:,:,istate) * state_average_weight(istate)
effective_one_e_potential_without_kin_sa(:,:) += effective_one_e_potential_without_kin(:,:,istate) * state_average_weight(istate)
call mo_to_ao_no_overlap(effective_one_e_potential_without_kin(1,1,istate),size(effective_one_e_potential_without_kin,1),ao_effective_one_e_potential_without_kin(1,1,istate),size(ao_effective_one_e_potential_without_kin,1))
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, ao_effective_one_e_potential, (ao_num, ao_num,N_states)]
&BEGIN_PROVIDER [double precision, ao_effective_one_e_potential_without_kin, (ao_num, ao_num,N_states)]
implicit none
integer :: i,j,istate
effective_one_e_potential = 0.d0
BEGIN_DOC
! Effective_one_e_potential(i,j) = $\rangle i_{MO}| v_{H}^{sr} |j_{MO}\rangle + \rangle i_{MO}| h_{core} |j_{MO}\rangle + \rangle i_{MO}|v_{xc} |j_{MO}\rangle$
!
! on the |MO| basis
!
! Taking the expectation value does not provide any energy, but
!
! effective_one_e_potential(i,j) is the potential coupling DFT and WFT parts
!
! and it is used in any RS-DFT based calculations
END_DOC
do istate = 1, N_states
do j = 1, mo_num
do i = 1, mo_num
effective_one_e_potential(i,j,istate) = short_range_Hartree_operator(i,j,istate) + mo_integrals_n_e(i,j) + mo_kinetic_integrals(i,j) &
+ 0.5d0 * (potential_x_alpha_mo(i,j,istate) + potential_c_alpha_mo(i,j,istate) &
+ potential_x_beta_mo(i,j,istate) + potential_c_beta_mo(i,j,istate) )
effective_one_e_potential_without_kin(i,j,istate) = short_range_Hartree_operator(i,j,istate) + mo_integrals_n_e(i,j) &
+ 0.5d0 * (potential_x_alpha_mo(i,j,istate) + potential_c_alpha_mo(i,j,istate) &
+ potential_x_beta_mo(i,j,istate) + potential_c_beta_mo(i,j,istate) )
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, ao_effective_one_e_potential_sa, (ao_num, ao_num)]
&BEGIN_PROVIDER [double precision, ao_effective_one_e_potential_without_kin_sa, (ao_num, ao_num)]
implicit none
BEGIN_DOC
! State-averaged potential in AO basis
END_DOC
integer :: istate
ao_effective_one_e_potential_sa(:,:) = 0.d0
ao_effective_one_e_potential_without_kin_sa(:,:) = 0.d0
do istate = 1, N_states
ao_effective_one_e_potential_sa(:,:) += ao_effective_one_e_potential(:,:,istate) * state_average_weight(istate)
ao_effective_one_e_potential_without_kin_sa(:,:) += ao_effective_one_e_potential_without_kin(:,:,istate) * state_average_weight(istate)
enddo
END_PROVIDER

6
src/mo_one_e_ints/EZFIO.cfg
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@ -47,9 +47,3 @@ type: Disk_access
doc: Read/Write |MO| one-electron integrals from/to disk [ Write | Read | None ] doc: Read/Write |MO| one-electron integrals from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: None default: None
[lin_dep_cutoff]
type: Threshold
doc: Remove linear dependencies when the eigenvalues of the overlap matrix are below this value
interface: ezfio,provider,ocaml
default: 1.e-6

110
src/mo_two_e_ints/map_integrals.irp.f
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@ -127,7 +127,6 @@ double precision function mo_two_e_integral(i,j,k,l)
integer, intent(in) :: i,j,k,l integer, intent(in) :: i,j,k,l
double precision :: get_two_e_integral double precision :: get_two_e_integral
PROVIDE mo_two_e_integrals_in_map mo_integrals_cache PROVIDE mo_two_e_integrals_in_map mo_integrals_cache
PROVIDE mo_two_e_integrals_in_map
!DIR$ FORCEINLINE !DIR$ FORCEINLINE
mo_two_e_integral = get_two_e_integral(i,j,k,l,mo_integrals_map) mo_two_e_integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
return return
@ -202,47 +201,12 @@ subroutine get_mo_two_e_integrals_ij(k,l,sze,out_array,map)
integer, intent(in) :: k,l, sze integer, intent(in) :: k,l, sze
double precision, intent(out) :: out_array(sze,sze) double precision, intent(out) :: out_array(sze,sze)
type(map_type), intent(inout) :: map type(map_type), intent(inout) :: map
integer :: i,j,kk,ll,m integer :: j
integer(key_kind),allocatable :: hash(:)
integer ,allocatable :: pairs(:,:), iorder(:)
real(integral_kind), allocatable :: tmp_val(:) real(integral_kind), allocatable :: tmp_val(:)
PROVIDE mo_two_e_integrals_in_map
allocate (hash(sze*sze), pairs(2,sze*sze),iorder(sze*sze), &
tmp_val(sze*sze))
kk=0
out_array = 0.d0
do j=1,sze do j=1,sze
do i=1,sze call get_mo_two_e_integrals(j,k,l,sze,out_array(1,j),map)
kk += 1
!DIR$ FORCEINLINE
call two_e_integrals_index(i,j,k,l,hash(kk))
pairs(1,kk) = i
pairs(2,kk) = j
iorder(kk) = kk
enddo enddo
enddo
logical :: integral_is_in_map
if (key_kind == 8) then
call i8radix_sort(hash,iorder,kk,-1)
else if (key_kind == 4) then
call iradix_sort(hash,iorder,kk,-1)
else if (key_kind == 2) then
call i2radix_sort(hash,iorder,kk,-1)
endif
call map_get_many(mo_integrals_map, hash, tmp_val, kk)
do ll=1,kk
m = iorder(ll)
i=pairs(1,m)
j=pairs(2,m)
out_array(i,j) = tmp_val(ll)
enddo
deallocate(pairs,hash,iorder,tmp_val)
end end
subroutine get_mo_two_e_integrals_i1j1(k,l,sze,out_array,map) subroutine get_mo_two_e_integrals_i1j1(k,l,sze,out_array,map)
@ -256,47 +220,13 @@ subroutine get_mo_two_e_integrals_i1j1(k,l,sze,out_array,map)
integer, intent(in) :: k,l, sze integer, intent(in) :: k,l, sze
double precision, intent(out) :: out_array(sze,sze) double precision, intent(out) :: out_array(sze,sze)
type(map_type), intent(inout) :: map type(map_type), intent(inout) :: map
integer :: i,j,kk,ll,m integer :: j
integer(key_kind),allocatable :: hash(:)
integer ,allocatable :: pairs(:,:), iorder(:)
real(integral_kind), allocatable :: tmp_val(:)
PROVIDE mo_two_e_integrals_in_map PROVIDE mo_two_e_integrals_in_map
allocate (hash(sze*sze), pairs(2,sze*sze),iorder(sze*sze), &
tmp_val(sze*sze))
kk=0
out_array = 0.d0
do j=1,sze do j=1,sze
do i=1,sze call get_mo_two_e_integrals(k,j,l,sze,out_array(1,j),map)
kk += 1
!DIR$ FORCEINLINE
call two_e_integrals_index(i,k,j,l,hash(kk))
pairs(1,kk) = i
pairs(2,kk) = j
iorder(kk) = kk
enddo
enddo enddo
logical :: integral_is_in_map
if (key_kind == 8) then
call i8radix_sort(hash,iorder,kk,-1)
else if (key_kind == 4) then
call iradix_sort(hash,iorder,kk,-1)
else if (key_kind == 2) then
call i2radix_sort(hash,iorder,kk,-1)
endif
call map_get_many(mo_integrals_map, hash, tmp_val, kk)
do ll=1,kk
m = iorder(ll)
i=pairs(1,m)
j=pairs(2,m)
out_array(i,j) = tmp_val(ll)
enddo
deallocate(pairs,hash,iorder,tmp_val)
end end
@ -312,25 +242,13 @@ subroutine get_mo_two_e_integrals_coulomb_ii(k,l,sze,out_val,map)
double precision, intent(out) :: out_val(sze) double precision, intent(out) :: out_val(sze)
type(map_type), intent(inout) :: map type(map_type), intent(inout) :: map
integer :: i integer :: i
integer(key_kind) :: hash(sze) double precision, external :: get_two_e_integral
real(integral_kind) :: tmp_val(sze)
PROVIDE mo_two_e_integrals_in_map PROVIDE mo_two_e_integrals_in_map
integer :: kk
do i=1,sze do i=1,sze
!DIR$ FORCEINLINE out_val(i) = get_two_e_integral(k,i,l,i,map)
call two_e_integrals_index(k,i,l,i,hash(i))
enddo enddo
if (integral_kind == 8) then
call map_get_many(map, hash, out_val, sze)
else
call map_get_many(map, hash, tmp_val, sze)
! Conversion to double precision
do i=1,sze
out_val(i) = dble(tmp_val(i))
enddo
endif
end end
subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map) subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map)
@ -345,25 +263,13 @@ subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map)
double precision, intent(out) :: out_val(sze) double precision, intent(out) :: out_val(sze)
type(map_type), intent(inout) :: map type(map_type), intent(inout) :: map
integer :: i integer :: i
integer(key_kind) :: hash(sze) double precision, external :: get_two_e_integral
real(integral_kind) :: tmp_val(sze)
PROVIDE mo_two_e_integrals_in_map PROVIDE mo_two_e_integrals_in_map
integer :: kk
do i=1,sze do i=1,sze
!DIR$ FORCEINLINE out_val(i) = get_two_e_integral(k,i,i,l,map)
call two_e_integrals_index(k,i,i,l,hash(i))
enddo enddo
if (integral_kind == 8) then
call map_get_many(map, hash, out_val, sze)
else
call map_get_many(map, hash, tmp_val, sze)
! Conversion to double precision
do i=1,sze
out_val(i) = dble(tmp_val(i))
enddo
endif
end end

2
src/tools/molden.irp.f
View File

@ -17,7 +17,7 @@ program molden
write(i_unit_output,'(A)') '[Molden Format]' write(i_unit_output,'(A)') '[Molden Format]'
write(i_unit_output,'(A)') '[Atoms] AU' write(i_unit_output,'(A)') '[Atoms] ANGSTROM'
do i = 1, nucl_num do i = 1, nucl_num
write(i_unit_output,'(A2,2X,I4,2X,I4,3(2X,F15.10))') & write(i_unit_output,'(A2,2X,I4,2X,I4,3(2X,F15.10))') &
trim(element_name(int(nucl_charge(i)))), & trim(element_name(int(nucl_charge(i)))), &

86
src/utils/linear_algebra.irp.f
View File

@ -120,6 +120,7 @@ subroutine ortho_canonical_complex(overlap,LDA,N,C,LDC,m,cutoff)
complex*16, allocatable :: S(:,:) complex*16, allocatable :: S(:,:)
!DIR$ ATTRIBUTES ALIGN : 64 :: U, Vt, D !DIR$ ATTRIBUTES ALIGN : 64 :: U, Vt, D
integer :: info, i, j integer :: info, i, j
double precision :: local_cutoff
if (n < 2) then if (n < 2) then
return return
@ -130,13 +131,14 @@ subroutine ortho_canonical_complex(overlap,LDA,N,C,LDC,m,cutoff)
call svd_complex(overlap,lda,U,ldc,D,Vt,lda,n,n) call svd_complex(overlap,lda,U,ldc,D,Vt,lda,n,n)
D(:) = dsqrt(D(:)) D(:) = dsqrt(D(:))
local_cutoff = dsqrt(cutoff)*D(1) ! such that D(i)/D(1) > dsqrt(cutoff) is kept
m=n m=n
do i=1,n do i=1,n
if ( D(i) >= cutoff ) then if ( D(i) >= local_cutoff ) then
D(i) = 1.d0/D(i) D(i) = 1.d0/D(i)
else else
m = i-1 m = i-1
print *, 'Removed Linear dependencies below:', 1.d0/D(m) print *, 'Removed Linear dependencies below:', local_cutoff
exit exit
endif endif
enddo enddo
@ -144,12 +146,6 @@ subroutine ortho_canonical_complex(overlap,LDA,N,C,LDC,m,cutoff)
D(i) = 0.d0 D(i) = 0.d0
enddo enddo
do i=1,m
if ( D(i) >= 1.d5 ) then
print *, 'Warning: Basis set may have linear dependence problems'
endif
enddo
do j=1,n do j=1,n
do i=1,n do i=1,n
S(i,j) = U(i,j)*D(j) S(i,j) = U(i,j)*D(j)
@ -258,7 +254,8 @@ subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m,cutoff)
double precision, allocatable :: D(:) double precision, allocatable :: D(:)
complex*16, allocatable :: S(:,:) complex*16, allocatable :: S(:,:)
double precision, intent(in) :: cutoff double precision, intent(in) :: cutoff
integer :: info, i, j, k double precision :: local_cutoff
integer :: info, i, j, k, mm
if (n < 2) then if (n < 2) then
return return
@ -267,28 +264,32 @@ subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m,cutoff)
allocate(U(ldc,n),Vt(lda,n),S(lda,n),D(n)) allocate(U(ldc,n),Vt(lda,n),S(lda,n),D(n))
call svd_complex(overlap,lda,U,ldc,D,Vt,lda,n,n) call svd_complex(overlap,lda,U,ldc,D,Vt,lda,n,n)
D(:) = dsqrt(D(:))
!$OMP PARALLEL DEFAULT(NONE) & local_cutoff = dsqrt(cutoff)*D(1) ! such that D(i)/D(1) > dsqrt(cutoff) is kept
!$OMP SHARED(S,U,D,Vt,n,C,m,cutoff) & mm=n
!$OMP PRIVATE(i,j,k)
!$OMP DO
do i=1,n do i=1,n
if ( D(i) < cutoff) then if ( D(i) >= local_cutoff) then
print *, 'Removed Linear dependencies :', 1.d0/D(i) D(i) = 1.d0/D(i)
D(i) = 0.d0
else else
D(i) = 1.d0/dsqrt(D(i)) mm = mm-1
D(i) = 0.d0
endif endif
do j=1,n do j=1,n
S(j,i) = (0.d0,0.d0) S(j,i) = (0.d0,0.d0)
enddo enddo
enddo enddo
!$OMP END DO
if (mm < n) then
print *, 'Removed Linear dependencies below ', local_cutoff
endif
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(S,U,D,Vt,n,C,m,local_cutoff) &
!$OMP PRIVATE(i,j,k)
do k=1,n do k=1,n
if (D(k) /= 0.d0) then if (D(k) /= 0.d0) then
!$OMP DO !$OMP DO SCHEDULE(STATIC)
do j=1,n do j=1,n
do i=1,n do i=1,n
S(i,j) = S(i,j) + U(i,k)*D(k)*Vt(k,j) S(i,j) = S(i,j) + U(i,k)*D(k)*Vt(k,j)
@ -379,7 +380,7 @@ subroutine get_pseudo_inverse_complex(A,LDA,m,n,C,LDC,cutoff)
endif endif
do i=1,n do i=1,n
if (D(i)/D(1) > cutoff) then if (D(i) > cutoff*D(1)) then
D(i) = 1.d0/D(i) D(i) = 1.d0/D(i)
else else
D(i) = 0.d0 D(i) = 0.d0
@ -762,6 +763,7 @@ subroutine ortho_canonical(overlap,LDA,N,C,LDC,m,cutoff)
double precision, allocatable :: S(:,:) double precision, allocatable :: S(:,:)
!DIR$ ATTRIBUTES ALIGN : 64 :: U, Vt, D !DIR$ ATTRIBUTES ALIGN : 64 :: U, Vt, D
integer :: info, i, j integer :: info, i, j
double precision :: local_cutoff
if (n < 2) then if (n < 2) then
return return
@ -772,13 +774,14 @@ subroutine ortho_canonical(overlap,LDA,N,C,LDC,m,cutoff)
call svd(overlap,lda,U,ldc,D,Vt,lda,n,n) call svd(overlap,lda,U,ldc,D,Vt,lda,n,n)
D(:) = dsqrt(D(:)) D(:) = dsqrt(D(:))
local_cutoff = dsqrt(cutoff)*D(1) ! such that D(i)/D(1) > dsqrt(cutoff) is kept
m=n m=n
do i=1,n do i=1,n
if ( D(i) >= cutoff ) then if ( D(i) >= local_cutoff ) then
D(i) = 1.d0/D(i) D(i) = 1.d0/D(i)
else else
m = i-1 m = i-1
print *, 'Removed Linear dependencies below:', 1.d0/D(m) print *, 'Removed Linear dependencies below:', local_cutoff
exit exit
endif endif
enddo enddo
@ -786,12 +789,6 @@ subroutine ortho_canonical(overlap,LDA,N,C,LDC,m,cutoff)
D(i) = 0.d0 D(i) = 0.d0
enddo enddo
do i=1,m
if ( D(i) >= 1.d5 ) then
print *, 'Warning: Basis set may have linear dependence problems'
endif
enddo
do j=1,n do j=1,n
do i=1,n do i=1,n
S(i,j) = U(i,j)*D(j) S(i,j) = U(i,j)*D(j)
@ -907,7 +904,8 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m,cutoff)
double precision, allocatable :: Vt(:,:) double precision, allocatable :: Vt(:,:)
double precision, allocatable :: D(:) double precision, allocatable :: D(:)
double precision, allocatable :: S(:,:) double precision, allocatable :: S(:,:)
integer :: info, i, j, k integer :: info, i, j, k, mm
double precision :: local_cutoff
if (n < 2) then if (n < 2) then
return return
@ -916,24 +914,28 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m,cutoff)
allocate(U(ldc,n),Vt(lda,n),S(lda,n),D(n)) allocate(U(ldc,n),Vt(lda,n),S(lda,n),D(n))
call svd(overlap,lda,U,ldc,D,Vt,lda,n,n) call svd(overlap,lda,U,ldc,D,Vt,lda,n,n)
D(:) = dsqrt(D(:))
!$OMP PARALLEL DEFAULT(NONE) & local_cutoff = dsqrt(cutoff)*D(1) ! such that D(i)/D(1) > dsqrt(cutoff) is kept
!$OMP SHARED(S,U,D,Vt,n,C,m,cutoff) & mm=n
!$OMP PRIVATE(i,j,k)
!$OMP DO
do i=1,n do i=1,n
if ( D(i) < cutoff ) then if ( D(i) >= local_cutoff) then
print *, 'Removed Linear dependencies :', 1.d0/D(i) D(i) = 1.d0/D(i)
D(i) = 0.d0
else else
D(i) = 1.d0/dsqrt(D(i)) mm = mm-1
D(i) = 0.d0
endif endif
do j=1,n do j=1,n
S(j,i) = 0.d0 S(j,i) = 0.d0
enddo enddo
enddo enddo
!$OMP END DO
if (mm < n) then
print *, 'Removed Linear dependencies below ', local_cutoff
endif
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(S,U,D,Vt,n,C,m,cutoff) &
!$OMP PRIVATE(i,j,k)
do k=1,n do k=1,n
if (D(k) /= 0.d0) then if (D(k) /= 0.d0) then