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mirror of https://github.com/pfloos/quack synced 2025-05-05 22:55:05 +02:00
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Added cap data and integrals for C2H2 and CO2

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This commit is contained in:
Loris Burth 2025-04-22 10:52:14 +02:00
parent c8ff6507ab
commit 4fe5be29bf
12 changed files with 17627 additions and 2 deletions
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4785
basis/aug-cc-pvtz+3s3p3d_C2H2 Normal file
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4785
basis/aug-cc-pvtz+3s3p3d_C2H4 Normal file
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4784
basis/aug-cc-pvtz+3s3p3d_CO2 Normal file
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2
cap_data/C2H2X Normal file
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@ -0,0 +1,2 @@
onset_x onset_y onset_z eta_opt
3.2 3.2 3.2 0.0015

2
cap_data/C2H4X Normal file
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onset_x onset_y onset_z eta_opt
7.1 4.65 3.40 0.0015

2
cap_data/C4H6X Normal file
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onset_x onset_y onset_z eta_opt
16.20 7.25 4.65 0.0015

2
cap_data/CH2OX Normal file
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onset_x onset_y onset_z eta_opt
3.85 2.95 6.10 0.0015

2
cap_data/CO2X Normal file
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onset_x onset_y onset_z eta_opt
3.33 3.33 9.57 0.0015

2
cap_data/He Normal file
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onset_x onset_y onset_z eta_opt
2.76 2.76 2.76 0.0015

2
cap_data/N2
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onset_x onset_y onset_z eta_opt
2.76 2.76 4.88 0.0015
2.76 2.76 4.88 0.00

2
cap_data/N2X
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@ -1,2 +1,2 @@
onset_x onset_y onset_z eta_opt
2.76 2.76 4.88 0.0015
2.76 2.76 4.88 0.0015

3259
cap_integrals/aug-cc-pvtz+3s3p3d_C2H2 Normal file
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