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Mitchell #7

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Mitchell #7

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88a3493
CMA2 fresh push
MitchLahm Sep 4, 2024
628f65f
Removed a disp dir
MitchLahm Sep 4, 2024
ebd14fb
more dispinit deletions
MitchLahm Sep 4, 2024
6429be0
Refactored off-diagonal code
MitchLahm Nov 27, 2024
5369724
Merge pull request #6 from MitchLahm/Mitchell
MitchLahm Dec 13, 2024
6c4cad3
Merge branch 'main' into Mitchell
MitchLahm Dec 13, 2024
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0 ..._ethynylradical/B3LYP_6-31G_2df,p_/fc.dat → ..._ethynylradical/B3LYP_6-31G_2df,p_/fc.dat
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0 .../3_ethynylradical/B3LYP_6-31G_2df,p_/zmat → .../3_ethynylradical/B3LYP_6-31G_2df,p_/zmat
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0 ...thynylradical/B3LYP_6-31G_2df,p_/zmat_red → ...thynylradical/B3LYP_6-31G_2df,p_/zmat_red
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0 2_Linear/3_ethynylradical/CCSD_T_DZ/fc.dat → 0_Linear/3_ethynylradical/CCSD_T_DZ/fc.dat
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0 2_Linear/3_ethynylradical/CCSD_T_DZ/zmat → 0_Linear/3_ethynylradical/CCSD_T_DZ/zmat
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0 2_Linear/3_ethynylradical/CCSD_T_DZ/zmat_red → 0_Linear/3_ethynylradical/CCSD_T_DZ/zmat_red
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0 ...D_T_TZ/Disps_B3LYP_6-31G_2df,p_/auxiliary → ...D_T_TZ/Disps_B3LYP_6-31G_2df,p_/auxiliary
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0 ...Z/Disps_B3LYP_6-31G_2df,p_/fc_int_nat.dat → ...Z/Disps_B3LYP_6-31G_2df,p_/fc_int_nat.dat
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0 ...Z/Disps_B3LYP_6-31G_2df,p_/fc_int_red.dat → ...Z/Disps_B3LYP_6-31G_2df,p_/fc_int_red.dat
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0 ...Disps_B3LYP_6-31G_2df,p_/templateInit.dat → ...Disps_B3LYP_6-31G_2df,p_/templateInit.dat
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0 .../CCSD_T_TZ/Disps_CCSD_T_DZ/fc_int_nat.dat → ...CCSD_T_TZ/Disps_CCSD_T_DZ/_fc_int_nat.dat
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0 .../CCSD_T_TZ/Disps_CCSD_T_DZ/fc_int_red.dat → ...CCSD_T_TZ/Disps_CCSD_T_DZ/_fc_int_red.dat
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0 ...dical/CCSD_T_TZ/Disps_CCSD_T_DZ/auxiliary → ...dical/CCSD_T_TZ/Disps_CCSD_T_DZ/auxiliary
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7 changes: 7 additions & 0 deletions 0_Linear/3_ethynylradical/CCSD_T_TZ/Disps_CCSD_T_DZ/fc_int_nat.dat
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7 changes: 7 additions & 0 deletions 0_Linear/3_ethynylradical/CCSD_T_TZ/Disps_CCSD_T_DZ/fc_int_red.dat
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0 ...CSD_T_TZ/Disps_CCSD_T_DZ/templateInit.dat → ...CSD_T_TZ/Disps_CCSD_T_DZ/templateInit.dat
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7 changes: 7 additions & 0 deletions 0_Linear/3_ethynylradical/CCSD_T_TZ/Disps_MP2_TZ/fc_int_nat.dat
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14 changes: 14 additions & 0 deletions 0_Linear/3_ethynylradical/CCSD_T_TZ/Disps_MP2_TZ/templateInit.dat
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*** Optimization of min3
memory,1000,m
gthresh,energy=1.0d-12,orbital=1.0d-10,oneint=1.0d-16,twoint=1.0d-16,optgrad=1.0d-6,compress=1.0d-13
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{rmp2}
0 2_Linear/3_ethynylradical/CCSD_T_TZ/fc.dat → 0_Linear/3_ethynylradical/CCSD_T_TZ/fc.dat
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0 2_Linear/3_ethynylradical/CCSD_T_TZ/zmat → 0_Linear/3_ethynylradical/CCSD_T_TZ/zmat
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0 ...near/3_ethynylradical/CCSD_T_TZ/zmat_cma1 → ...near/3_ethynylradical/CCSD_T_TZ/zmat_cma1
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0 ..._ethynylradical/CCSD_T_TZ/zmat_cma1_Final → ..._ethynylradical/CCSD_T_TZ/zmat_cma1_Final
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15 changes: 15 additions & 0 deletions 0_Linear/3_ethynylradical/CCSD_T_TZ/zmat_red
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76 changes: 76 additions & 0 deletions 0_Linear/3_ethynylradical/HF_DZ/fc.dat
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14 changes: 14 additions & 0 deletions 0_Linear/3_ethynylradical/HF_DZ/zmat_red
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76 changes: 76 additions & 0 deletions 0_Linear/3_ethynylradical/HF_TZ/fc.dat
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14 changes: 14 additions & 0 deletions 0_Linear/3_ethynylradical/HF_TZ/zmat_red
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76 changes: 76 additions & 0 deletions 0_Linear/3_ethynylradical/MP2_TZ/fc.dat
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14 changes: 14 additions & 0 deletions 0_Linear/3_ethynylradical/MP2_TZ/zmat_red
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