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CAP integrals

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This commit is contained in:
Pierre-Francois Loos 2024-04-22 15:35:15 +02:00
parent 6a00d176df
commit 7e633ed6da
3 changed files with 19 additions and 4 deletions
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16
int/CAP.dat Normal file
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@ -0,0 +1,16 @@
1 1 9.1642021581097924E-03 6.2961947849362709E-02 9.1642021581097941E-03
1 2 2.9798815568270971E-02 1.0031339688416364E-01 2.9798815568270971E-02
1 3 4.8078353659559226E-03 5.1255302523161485E-03 4.8078353659559234E-03
1 4 2.3003539814844435E-02 4.1290024754715535E-02 2.3003539814844435E-02
2 1 2.9798815568270971E-02 1.0031339688416364E-01 2.9798815568270971E-02
2 2 3.5629639141443131E-01 5.7428563627799001E-01 3.5629639141443131E-01
2 3 2.3003539814844435E-02 4.1290024754715576E-02 2.3003539814844435E-02
2 4 3.0301481386007040E-01 3.0301481386007040E-01 3.0301481386007040E-01
3 1 4.8078353659559226E-03 5.1255302523161485E-03 4.8078353659559234E-03
3 2 2.3003539814844435E-02 4.1290024754715576E-02 2.3003539814844435E-02
3 3 9.1642021581097924E-03 6.2961947849362682E-02 9.1642021581097941E-03
3 4 2.9798815568270971E-02 1.0031339688416376E-01 2.9798815568270971E-02
4 1 2.3003539814844435E-02 4.1290024754715535E-02 2.3003539814844435E-02
4 2 3.0301481386007040E-01 3.0301481386007040E-01 3.0301481386007040E-01
4 3 2.9798815568270971E-02 1.0031339688416376E-01 2.9798815568270971E-02
4 4 3.5629639141443131E-01 5.7428563627799034E-01 3.5629639141443131E-01

4
mol/H2.xyz
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@ -1,4 +1,4 @@
2 2
H 0.0000 0.0000 0.0000 H 0.0000 0.0000 -0.37500000
H 0.0000 0.0000 0.7430 H 0.0000 0.0000 0.37500000

3
src/HF/cRHF.f90
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@ -53,8 +53,7 @@ subroutine cRHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,r
double precision,allocatable :: F(:,:) double precision,allocatable :: F(:,:)
double precision,allocatable :: Fp(:,:) double precision,allocatable :: Fp(:,:)
complex,allocatable :: W(:,:) complex*16,allocatable :: W(:,:)
complex,
! Output variables ! Output variables