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https://github.com/pfloos/quack
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dipole and f OK
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parent
c78f891d3c
commit
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65
input/basis
65
input/basis
@ -1,30 +1,49 @@
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1 6
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1 9
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S 8
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1 1469.0000000 0.0007660
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2 220.5000000 0.0058920
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3 50.2600000 0.0296710
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4 14.2400000 0.1091800
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5 4.5810000 0.2827890
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6 1.5800000 0.4531230
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7 0.5640000 0.2747740
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8 0.0734500 0.0097510
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1 6665.0000000 0.0006920
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2 1000.0000000 0.0053290
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3 228.0000000 0.0270770
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4 64.7100000 0.1017180
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5 21.0600000 0.2747400
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6 7.4950000 0.4485640
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7 2.7970000 0.2850740
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8 0.5215000 0.0152040
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S 8
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1 1469.0000000 -0.0001200
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2 220.5000000 -0.0009230
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3 50.2600000 -0.0046890
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4 14.2400000 -0.0176820
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5 4.5810000 -0.0489020
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6 1.5800000 -0.0960090
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7 0.5640000 -0.1363800
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8 0.0734500 0.5751020
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1 6665.0000000 -0.0001460
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2 1000.0000000 -0.0011540
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3 228.0000000 -0.0057250
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4 64.7100000 -0.0233120
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5 21.0600000 -0.0639550
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6 7.4950000 -0.1499810
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7 2.7970000 -0.1272620
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8 0.5215000 0.5445290
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S 1
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1 0.0280500 1.0000000
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1 0.1596000 1.0000000
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S 1
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1 0.0469000 1.0000000
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P 3
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1 1.5340000 0.0227840
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2 0.2749000 0.1391070
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3 0.0736200 0.5003750
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1 9.4390000 0.0381090
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2 2.0020000 0.2094800
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3 0.5456000 0.5085570
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P 1
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1 0.0240300 1.0000000
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1 0.1517000 1.0000000
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P 1
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1 0.0404100 1.0000000
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D 1
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1 0.1239000 1.0000000
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1 0.5500000 1.0000000
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D 1
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1 0.1510000 1.0000000
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2 5
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S 3
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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3 0.4446000 0.4781480
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S 1
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1 0.1220000 1.0000000
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S 1
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1 0.0297400 1.0000000
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P 1
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1 0.7270000 1.0000000
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P 1
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1 0.1410000 1.0000000
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@ -1,4 +1,5 @@
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# nAt nEla nElb nCore nRyd
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1 2 1 0 0
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2 4 3 0 0
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# Znuc x y z
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Li 0.0 0.0 0.0
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C 0. 0. -0.16245872
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H 0. 0. 1.93436816
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@ -1,3 +1,4 @@
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1
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2
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Li 0.0000000000 0.0000000000 0.0000000000
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C 0.0000000000 0.0000000000 -0.0859694585
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H 0.0000000000 0.0000000000 1.0236236215
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@ -1,5 +1,5 @@
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type
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64 0.0000001 T 5 1 1
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64 0.00001 T 5 1 1
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# MP:
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# CC: maxSCF thresh DIIS n_diis
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@ -55,6 +55,10 @@ subroutine print_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nS,dipole_int,
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end do
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f(:,:) = sqrt(2d0)*f(:,:)
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do ia=1,nS
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os(ia) = 2d0/3d0*Omega(ia)*sum(f(ia,:)**2)
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end do
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if(debug) then
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write(*,*) '------------------------'
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@ -63,10 +67,6 @@ subroutine print_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nS,dipole_int,
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call matout(nS,ncart,f)
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write(*,*)
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do ia=1,nS
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os(ia) = 2d0/3d0*Omega(ia)*sum(f(ia,:)**2)
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end do
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write(*,*) '----------------------'
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write(*,*) ' Oscillator strengths '
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write(*,*) '----------------------'
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@ -70,6 +70,10 @@ subroutine print_unrestricted_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,n
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end do
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end do
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do ia=1,nSt
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os(ia) = 2d0/3d0*Omega(ia)*sum(f(ia,:)**2)
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end do
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if(debug) then
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write(*,*) '----------------'
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@ -78,10 +82,6 @@ subroutine print_unrestricted_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,n
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call matout(nSt,ncart,f(:,:))
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write(*,*)
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do ia=1,nSt
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os(ia) = 2d0/3d0*Omega(ia)*sum(f(ia,:)**2)
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end do
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write(*,*) '----------------------'
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write(*,*) ' Oscillator strengths '
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write(*,*) '----------------------'
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