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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
ef6687b
add 4_G3_99 back after update
Dec 6, 2024
5369724
Merge pull request #6 from MitchLahm/Mitchell
MitchLahm Dec 13, 2024
6c4cad3
Merge branch 'main' into Mitchell
MitchLahm Dec 13, 2024
34f91cc
update before Nate pulls
Dec 13, 2024
2f82d20
update before Nate pulls
Dec 13, 2024
2b400e8
update before nate pulls
Dec 13, 2024
bee4122
Merger updated to incorporte symmetry arguments
Dec 31, 2024
73f0b45
Merge branch 'Mitchell' of https://github.com/CCQC/CMA_Benchmarker in…
Jan 29, 2025
881f0c9
Benchmarker compliant with new concordantmodes push
MitchLahm Mar 25, 2025
a9709e3
Merge pull request #9 from MitchLahm/Mitchell
MitchLahm Apr 5, 2025
f868723
add salc coordtype
Apr 12, 2025
f8b74f9
commit before new branch
Apr 19, 2025
bcaa7bd
cleanup
Apr 19, 2025
8bc8bd2
Initial sym_sort migration
Apr 19, 2025
da81079
symmetry changes
May 14, 2025
2e7eeec
cleanup
May 19, 2025
0be4d89
Merge pull request #10 from CCQC/Nate
MitchLahm May 19, 2025
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1 change: 1 addition & 0 deletions .gitignore
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.nfs*
__pycache__
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 ...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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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_MP2_TZ/fc_int_nat.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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{rhf;maxit,200}
{rmp2}
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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/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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