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Add 6-31g for Ga-Kr of JCC_2001_22_976
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@ishimura
ishimura committed Mar 28, 2021
1 parent f57306b commit fe3faa9
Showing 1 changed file with 102 additions and 18 deletions.
120 changes: 102 additions & 18 deletions src/basis.F90
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Original file line number Diff line number Diff line change
Expand Up @@ -2519,12 +2519,13 @@ subroutine bs631g(iatom,ishell,numatomic,databasis)
integer,intent(in) :: iatom, numatomic(mxatom)
integer,intent(inout) :: ishell
integer :: j
integer :: is(30)= (/0,4,8,18,28,38,48,58,68,78,88,104,120,136,152,168,184,200, &
& 216,238,260,282,304,326,348,370,392,414,436,458/)
integer :: ip(30)= (/0,0,0,4,8,12,16,20,24,28,32,42,52,62,72,82,92,102, &
& 112,128,144,160,176,192,208,224,240,256,272,288/)
integer :: id(19:30)= (/0,4,8,12,16,20,24,28,32,36,40,44/)
real(8) :: ex631g(480)= &
integer :: is(36)=(/0,4,8,18,28,38,48,58,68,78,88,104,120,136,152,168,184,200, &
& 216,238,260,282,304,326,348,370,392,414,436,458,480,502,524,546,568,590/)
integer :: ip(36)=(/0,0,0,4,8,12,16,20,24,28,32,42,52,62,72,82,92,102, &
& 112,128,144,160,176,192,208,224,240,256,272,288,304,320,336,352,368,384/)
integer :: id(19:36)=(/0,4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68/)
! real(8) :: ex631g(480)= &
real(8) :: ex631g(612)= &
& (/1.873113696D+01,2.825394365D+00,6.401216923D-01,1.612777588D-01,3.842163400D+01, &
& 5.778030000D+00,1.241774000D+00,2.979640000D-01,6.424189150D+02,9.679851530D+01, &
& 2.209112120D+01,6.201070250D+00,1.935117680D+00,6.367357890D-01,2.324918408D+00, &
Expand Down Expand Up @@ -2620,8 +2621,35 @@ subroutine bs631g(iatom,ishell,numatomic,databasis)
& 2.818351000D+03,7.945717000D+02,2.547232000D+02,8.713880000D+01,1.732569000D+03, &
& 4.127149000D+02,1.336780000D+02,5.038585000D+01,2.058358000D+01,8.505940000D+00, &
& 6.936492000D+01,2.362082000D+01,1.018471000D+01,4.334082000D+00,1.810918000D+00, &
& 7.148410000D-01,2.823842000D+00,1.039543000D+00,1.432640000D-01,4.929600000D-02/)
real(8) :: cs631g(480)= &
& 7.148410000D-01,2.823842000D+00,1.039543000D+00,1.432640000D-01,4.929600000D-02, &
& 8.828461D+04, 1.325606D+04, 3.019649D+03, 8.514222D+02, 2.729997D+02, &
& 9.342593D+01, 1.877680D+03, 4.474374D+02, 1.451401D+02, 5.484977D+01, &
& 2.244351D+01, 9.286622D+00, 8.005681D+01, 2.757856D+01, 1.171717D+01, &
& 5.054113D+00, 2.172525D+00, 9.041840D-01, 1.112438D+00, 3.287220D-01, &
& 1.305520D-01, 4.758900D-02, 9.428132D+04, 1.415642D+04, 3.224935D+03, &
& 9.094821D+02, 2.917149D+02, 9.989074D+01, 2.016629D+03, 4.806599D+02, &
& 1.560616D+02, 5.907914D+01, 2.422346D+01, 1.004418D+01, 8.728112D+01, &
& 3.028230D+01, 1.285367D+01, 5.587437D+00, 2.438461D+00, 1.040324D+00, &
& 1.344960D+00, 4.436620D-01, 1.760820D-01, 6.466500D-02, 1.005955D+05, &
& 1.510482D+04, 3.440884D+03, 9.703961D+02, 3.112852D+02, 1.066284D+02, &
& 2.166679D+03, 5.165414D+02, 1.678674D+02, 6.364638D+01, 2.613673D+01, &
& 1.085439D+01, 9.506989D+01, 3.318087D+01, 1.406773D+01, 6.153288D+00, &
& 2.721712D+00, 1.185334D+00, 1.615315D+00, 5.513300D-01, 2.227620D-01, &
& 8.292300D-02, 1.070273D+05, 1.607076D+04, 3.661226D+03, 1.032673D+03, &
& 3.313339D+02, 1.135470D+02, 2.313540D+03, 5.516849D+02, 1.794401D+02, &
& 6.813044D+01, 2.803062D+01, 1.166572D+01, 1.015754D+02, 3.561545D+01, &
& 1.513135D+01, 6.646923D+00, 2.972805D+00, 1.316707D+00, 1.846991D+00, &
& 6.471590D-01, 2.579870D-01, 9.410700D-02, 1.137182D+05, 1.707444D+04, &
& 3.889576D+03, 1.097096D+03, 3.520624D+02, 1.207002D+02, 2.471138D+03, &
& 5.893838D+02, 1.918738D+02, 7.295339D+01, 3.005839D+01, 1.252927D+01, &
& 1.096411D+02, 3.858948D+01, 1.637818D+01, 7.221836D+00, 3.263697D+00, &
& 1.465499D+00, 2.103651D+00, 7.547050D-01, 3.005140D-01, 1.090710D-01, &
& 1.205524D+05, 1.810225D+04, 4.124126D+03, 1.163472D+03, 3.734612D+02, &
& 1.280897D+02, 2.634681D+03, 6.284533D+02, 2.047081D+02, 7.790827D+01, &
& 3.213816D+01, 1.341845D+01, 1.175107D+02, 4.152553D+01, 1.765290D+01, &
& 7.818313D+00, 3.571775D+00, 1.623750D+00, 2.374560D+00, 8.691930D-01, &
& 3.474730D-01, 1.264790D-01/)
real(8) :: cs631g(612)= &
& (/ 3.349460434D-02, 2.347269535D-01, 8.137573262D-01, 1.000000000D+00, 2.376600000D-02, &
& 1.546790000D-01, 4.696300000D-01, 1.000000000D+00, 2.142607810D-03, 1.620887150D-02, &
& 7.731557250D-02, 2.457860520D-01, 4.701890040D-01, 3.454708450D-01,-3.509174590D-02, &
Expand Down Expand Up @@ -2717,8 +2745,35 @@ subroutine bs631g(iatom,ishell,numatomic,databasis)
& 6.594365000D-02, 2.294151000D-01, 4.785453000D-01, 3.537753000D-01, 2.361459000D-03, &
& 3.150177000D-02, 1.272774000D-01,-2.145928000D-02,-6.197652000D-01,-4.590180000D-01, &
& -4.440098000D-03, 7.505253000D-02, 2.533111000D-01,-2.881897000D-01,-7.267052000D-01, &
& -2.133439000D-01, 4.898543000D-02, 2.592793000D-01,-1.115711000D+00, 1.000000000D+00/)
real(8) :: cp631g(304)= &
& -2.133439000D-01, 4.898543000D-02, 2.592793000D-01,-1.115711000D+00, 1.000000000D+00, &
& 1.736921D-03, 1.331136D-02, 6.571709D-02, 2.287932D-01, 4.781507D-01, &
& 3.549154D-01, 2.316733D-03, 3.090570D-02, 1.264173D-01,-1.429714D-02, &
& -6.132855D-01,-4.703598D-01,-5.056378D-03, 6.117037D-02, 2.575692D-01, &
& -2.150754D-01,-7.213703D-01,-2.785244D-01, 1.970334D-01,-2.497645D-01, &
& -8.749447D-01, 1.000000D+00, 1.732993D-03, 1.328181D-02, 6.557319D-02, &
& 2.283712D-01, 4.778104D-01, 3.557135D-01, 2.299186D-03, 3.068823D-02, &
& 1.262906D-01,-1.105405D-02,-6.103659D-01,-4.755387D-01,-5.330845D-03, &
& 5.874495D-02, 2.598349D-01,-1.926917D-01,-7.190570D-01,-2.995181D-01, &
& 2.338815D-01,-2.189617D-01,-9.242006D-01, 1.000000D+00, 1.726750D-03, &
& 1.323462D-02, 6.535848D-02, 2.278042D-01, 4.774525D-01, 3.567619D-01, &
& 2.271761D-03, 3.033475D-02, 1.259057D-01,-6.687172D-03,-6.065306D-01, &
& -4.823144D-01,-5.587423D-03, 5.632506D-02, 2.625835D-01,-1.718349D-01, &
& -7.175645D-01,-3.184598D-01, 2.645372D-01,-1.952737D-01,-9.595400D-01, &
& 1.000000D+00, 1.722646D-03, 1.320324D-02, 6.520494D-02, 2.273787D-01, &
& 4.771451D-01, 3.575553D-01, 2.261924D-03, 3.019493D-02, 1.258828D-01, &
& -4.373809D-03,-6.043277D-01,-4.861200D-01,-5.752618D-03, 5.675608D-02, &
& 2.651243D-01,-1.670582D-01,-7.188737D-01,-3.221907D-01, 2.823156D-01, &
& -2.129616D-01,-9.545384D-01, 1.000000D+00, 1.717696D-03, 1.316744D-02, &
& 6.504553D-02, 2.269505D-01, 4.768357D-01, 3.583677D-01, 2.243687D-03, &
& 2.994853D-02, 1.256009D-01,-9.832786D-04,-6.013141D-01,-4.913983D-01, &
& -5.975683D-03, 5.542122D-02, 2.681200D-01,-1.543606D-01,-7.206306D-01, &
& -3.316437D-01, 3.029029D-01,-2.152659D-01,-9.633941D-01, 1.000000D+00, &
& 1.714050D-03, 1.313805D-02, 6.490006D-02, 2.265185D-01, 4.764961D-01, &
& 3.591952D-01, 2.225111D-03, 2.971122D-02, 1.253926D-01, 1.947058D-03, &
& -5.987388D-01,-4.958972D-01,-6.157662D-03, 5.464841D-02, 2.706994D-01, &
& -1.426136D-01,-7.216781D-01,-3.412008D-01, 3.251184D-01,-2.141533D-01, &
& -9.755083D-01, 1.000000D+00/)
real(8) :: cp631g(400)= &
& (/ 8.941508040D-03, 1.410094640D-01, 9.453636950D-01, 1.000000000D+00, 5.598019980D-02, &
& 2.615506110D-01, 7.939723390D-01, 1.000000000D+00, 7.459757990D-02, 3.078466770D-01, &
& 7.434568340D-01, 1.000000000D+00, 6.899906660D-02, 3.164239610D-01, 7.443082910D-01, &
Expand Down Expand Up @@ -2779,8 +2834,27 @@ subroutine bs631g(iatom,ishell,numatomic,databasis)
& 9.310133000D-02, 9.814336000D-01, 1.000000000D+00, 3.963125000D-03, 3.113411000D-02, &
& 1.363931000D-01, 3.501266000D-01, 4.623179000D-01, 2.004995000D-01,-7.689262000D-03, &
& -2.997982000D-02, 7.082411000D-02, 4.046141000D-01, 4.882325000D-01, 1.751970000D-01, &
& -1.586763000D-01, 8.379327000D-02, 9.840547000D-01, 1.000000000D+00/)
real(8) :: exd631g(48)= &
& -1.586763000D-01, 8.379327000D-02, 9.840547000D-01, 1.000000000D+00, 3.896102D-03, &
& 3.066136D-02, 1.344509D-01, 3.470761D-01, 4.635435D-01, 2.039435D-01, &
& -6.947816D-03,-2.938902D-02, 5.377307D-02, 3.764511D-01, 4.923913D-01, &
& 2.073613D-01,-9.151867D-03, 3.111786D-01, 7.436549D-01, 1.000000D+00, &
& 3.872605D-03, 3.051218D-02, 1.338971D-01, 3.462496D-01, 4.635741D-01, &
& 2.047879D-01,-6.893957D-03,-2.954252D-02, 5.042291D-02, 3.699366D-01, &
& 4.933147D-01, 2.116445D-01,-1.976804D-02, 3.028906D-01, 7.562828D-01, &
& 1.000000D+00, 3.832156D-03, 3.023558D-02, 1.328632D-01, 3.447648D-01, &
& 4.640368D-01, 2.064824D-01,-6.816583D-03,-2.970303D-02, 4.704335D-02, &
& 3.645042D-01, 4.945157D-01, 2.149830D-01,-2.574061D-02, 3.072764D-01, &
& 7.537368D-01, 1.000000D+00, 3.818409D-03, 3.015145D-02, 1.325614D-01, &
& 3.443419D-01, 4.639237D-01, 2.068198D-01,-6.942389D-03,-3.014441D-02, &
& 4.776411D-02, 3.663827D-01, 4.940086D-01, 2.100109D-01,-2.653920D-02, &
& 3.357291D-01, 7.301815D-01, 1.000000D+00, 3.790182D-03, 2.995979D-02, &
& 1.318228D-01, 3.432708D-01, 4.642345D-01, 2.079387D-01,-6.907483D-03, &
& -3.041432D-02, 4.602725D-02, 3.650689D-01, 4.949232D-01, 2.090394D-01, &
& -2.826714D-02, 3.503065D-01, 7.182446D-01, 1.000000D+00, 3.761911D-03, &
& 2.977531D-02, 1.311878D-01, 3.425019D-01, 4.644938D-01, 2.087284D-01, &
& -6.922855D-03,-3.069239D-02, 4.480260D-02, 3.636775D-01, 4.952412D-01, &
& 2.086340D-01,-3.009554D-02, 3.598893D-01, 7.103098D-01, 1.000000D+00/)
real(8) :: exd631g(72)= &
& (/9.029078D+00, 2.285045D+00, 6.638920D-01, 1.793890D-01, 1.011067D+01, &
& 2.558769D+00, 7.434200D-01, 2.008780D-01, 1.114701D+01, 2.821043D+00, &
& 8.196200D-01, 2.214680D-01, 1.369085D+01, 3.513154D+00, 1.040434D+00, &
Expand All @@ -2790,8 +2864,13 @@ subroutine bs631g(iatom,ishell,numatomic,databasis)
& 1.846601D+00, 5.043610D-01, 2.559306D+01, 6.800990D+00, 2.051647D+00, &
& 5.556710D-01, 2.819147D+01, 7.523584D+00, 2.271228D+00, 6.116030D-01, &
& 3.085341D+01, 8.264985D+00, 2.495332D+00, 6.676580D-01, 3.370764D+01, &
& 9.061106D+00, 2.738383D+00, 7.302940D-01/)
real(8) :: cd631g(48)= &
& 9.061106D+00, 2.738383D+00, 7.302940D-01, 3.911406D+01, 1.061218D+01, &
& 3.273033D+00, 9.156600D-01, 4.463105D+01, 1.220184D+01, 3.823423D+00, &
& 1.108831D+00, 5.030227D+01, 1.384166D+01, 4.393458D+00, 1.310755D+00, &
& 5.618544D+01, 1.554808D+01, 4.989394D+00, 1.523844D+00, 6.225514D+01, &
& 1.731284D+01, 5.607915D+00, 1.746486D+00, 6.853888D+01, 1.914333D+01, &
& 6.251213D+00, 1.979236D+00/)
real(8) :: cd631g(72)= &
& (/ 8.747672D-02, 3.795635D-01, 7.180393D-01, 1.000000D+00, 8.747672D-02, &
& 3.795635D-01, 7.180393D-01, 1.000000D+00, 8.747672D-02, 3.795635D-01, &
& 7.180393D-01, 1.000000D+00, 8.589418D-02, 3.784671D-01, 7.161239D-01, &
Expand All @@ -2801,7 +2880,12 @@ subroutine bs631g(iatom,ishell,numatomic,databasis)
& 7.014816D-01, 1.000000D+00, 9.004748D-02, 3.931703D-01, 6.976844D-01, &
& 1.000000D+00, 9.098881D-02, 3.958208D-01, 6.947154D-01, 1.000000D+00, &
& 9.199905D-02, 3.985021D-01, 6.917897D-01, 1.000000D+00, 9.262648D-02, &
& 4.002980D-01, 6.896608D-01, 1.000000D+00/)
& 4.002980D-01, 6.896608D-01, 1.000000D+00, 8.790043D-02, 3.915600D-01, &
& 6.956990D-01, 1.000000D+00, 8.431036D-02, 3.847726D-01, 7.003323D-01, &
& 1.000000D+00, 8.144711D-02, 3.792908D-01, 7.040401D-01, 1.000000D+00, &
& 7.904963D-02, 3.746449D-01, 7.071645D-01, 1.000000D+00, 7.704229D-02, &
& 3.707384D-01, 7.097628D-01, 1.000000D+00, 7.530705D-02, 3.673551D-01, &
& 7.120146D-01, 1.000000D+00/)
!
! Set functions for H - He
!
Expand Down Expand Up @@ -2904,9 +2988,9 @@ subroutine bs631g(iatom,ishell,numatomic,databasis)
databasis%coeff(databasis%locprim(ishell)+1)= cp631g(ip(numatomic(iatom))+10)
call basisparam(ishell,1,1,iatom,databasis)
!
! Set functions for Na - Ar
! Set functions for K - Kr
!
case(19:30)
case(19:36)
! 1S
ishell= ishell+1
do j= 1,6
Expand Down Expand Up @@ -2980,7 +3064,7 @@ subroutine bs631g(iatom,ishell,numatomic,databasis)
call basisparam(ishell,2,1,iatom,databasis)
case (:0)
case default
write(*,'(" Error! This program supports H - Zn 6-31G basis set.")')
write(*,'(" Error! This program supports H - Kr 6-31G basis set.")')
call iabort
end select
!
Expand Down

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