mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-24 21:41:46 +02:00
Updated input files with atom labels
This commit is contained in:
parent
585eb90a77
commit
2f3c451a4e
@ -6,15 +6,12 @@ a62103800a061f58b2b696f7c5119e54 Al+.ezfio/ao_basis/ao_num
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503018260a2f6fc8557fcf29300fa8bb Al+.ezfio/electrons/elec_alpha_num
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503018260a2f6fc8557fcf29300fa8bb Al+.ezfio/electrons/elec_beta_num
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23f6643104f2206a9e692fecc16d1fdf Al+.ezfio/mo_basis/mo_energy.gz
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4b752f0c6bd89811f15963699a6323a0 Al+.ezfio/mo_basis/mo_label
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dcb3ca24a097368c672b71dcd834777b Al+.ezfio/mo_basis/mo_tot_num
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0ce1b7570cd7f051ba332295d37740f8 Al+.ezfio/nuclei/nucl_charge.gz
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3316d1f857fcbd7039fdf2f4f6c1f968 Al+.ezfio/nuclei/nucl_coord.gz
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9716985d65130a898adfc354af3e71e1 Al+.ezfio/nuclei/nucl_label.gz
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765e1f05dd3fbab8c7ebefaf2f1813e4 Al+.ezfio/nuclei/nucl_num
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9104e54c37d062209b247e0132dbb74b Al+.ezfio/output/empty
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@ -6,15 +6,12 @@ a62103800a061f58b2b696f7c5119e54 Al.ezfio/ao_basis/ao_num
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d5e7ff32e3ac9f00c9486c6e7d2bff90 Al.ezfio/ao_basis/ao_prim_num.gz
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4e94260b47ac90ce146cf693b6ea796f Al.ezfio/electrons/elec_alpha_num
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503018260a2f6fc8557fcf29300fa8bb Al.ezfio/electrons/elec_beta_num
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69f1046d6169328fa0fe752b9b49d8e3 Al.ezfio/mo_basis/mo_coef.gz
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9c12e0ef723ccad3562fea5c3650449a Al.ezfio/mo_basis/mo_energy.gz
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4b752f0c6bd89811f15963699a6323a0 Al.ezfio/mo_basis/mo_label
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57b079098401b16dc65d50f245739db0 Al.ezfio/mo_basis/mo_occ.gz
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dcb3ca24a097368c672b71dcd834777b Al.ezfio/mo_basis/mo_tot_num
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f720bec5832863a8b5b9cfdd02795b71 Al.ezfio/nuclei/nucl_charge.gz
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6a117982fbbeb4b93874797cdbf738c1 Al.ezfio/nuclei/nucl_coord.gz
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237757d75f155a6cee2250cf859cbaed Al.ezfio/nuclei/nucl_label.gz
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@ -6,15 +6,12 @@
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867d90cf47891dc0416e193952307dde AlCl.ezfio/ao_basis/ao_prim_num.gz
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8d835c17bb93dc4b67ed4ec1d7197ffa AlCl.ezfio/electrons/elec_alpha_num
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8d835c17bb93dc4b67ed4ec1d7197ffa AlCl.ezfio/electrons/elec_beta_num
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9569f8f5828e3527bd67ad24927b623d AlCl.ezfio/ezfio/creation
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@ -6,15 +6,12 @@ f3a03d7cee2d34fa7b2e164c52323c27 AlH.ezfio/ao_basis/ao_power.gz
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4e94260b47ac90ce146cf693b6ea796f AlH.ezfio/electrons/elec_alpha_num
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8cdd48d4564cb00b60c9cdde9e475b04 AlH.ezfio/mo_basis/mo_energy.gz
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4b752f0c6bd89811f15963699a6323a0 AlH.ezfio/mo_basis/mo_label
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fe893bcdb44b70c37a194d653a7a1955 AlH.ezfio/mo_basis/mo_occ.gz
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5a0298ddca255c2e8163c30b11fd397e AlH.ezfio/mo_basis/mo_tot_num
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2170c2f21555a3cb1f5181b319b50682 AlH.ezfio/nuclei/nucl_charge.gz
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b0f7811884bac9626cbe71e9f8da4e47 AlH.ezfio/nuclei/nucl_coord.gz
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@ -6,15 +6,12 @@ bb4c604c6385245d5771e01a74605bd9 AlH2.ezfio/ao_basis/ao_power.gz
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@ -6,15 +6,12 @@
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@ -6,15 +6,12 @@ fa533bf7574bba384b7c3e367411f24b B+.ezfio/ao_basis/ao_nucl.gz
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@ -6,15 +6,12 @@ c358f9b90af143e7391acb788c55054b B.ezfio/ao_basis/ao_nucl.gz
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@ -6,15 +6,12 @@ e24a7d332863c8f1ff1c83a2e029d53f BCl.ezfio/ao_basis/ao_nucl.gz
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@ -6,15 +6,12 @@ b76961b5f342f233c30f198e4ba66428 HBO.ezfio/ao_basis/ao_power.gz
|
||||
087812813c67799853eed0c72fa35dfd HBO.ezfio/ao_basis/ao_prim_num.gz
|
||||
4e94260b47ac90ce146cf693b6ea796f HBO.ezfio/electrons/elec_alpha_num
|
||||
4e94260b47ac90ce146cf693b6ea796f HBO.ezfio/electrons/elec_beta_num
|
||||
d4ca6bafaf4cc6640f72bab5c425363c HBO.ezfio/ezfio/creation
|
||||
7f367b65714301b397509954da600ecf HBO.ezfio/ezfio/library
|
||||
9f95317f26a11e2ff6b9c92c269c4e27 HBO.ezfio/ezfio/creation
|
||||
0d1accd2a236936ac0a32886cfdedd52 HBO.ezfio/ezfio/library
|
||||
e83ca6516f1f1e569ebc10fc6fd7a9c3 HBO.ezfio/mo_basis/mo_coef.gz
|
||||
b3956b2be5bd7065e1bd9771bc06adae HBO.ezfio/mo_basis/mo_energy.gz
|
||||
4b752f0c6bd89811f15963699a6323a0 HBO.ezfio/mo_basis/mo_label
|
||||
719419df108c29fe8c65cde1e452c9ec HBO.ezfio/mo_basis/mo_occ.gz
|
||||
ecce83fe6cb551cad4e02cf825f7f9d8 HBO.ezfio/mo_basis/mo_symmetry.gz
|
||||
6d565b356be2a29b033f88669e83ea32 HBO.ezfio/mo_basis/mo_tot_num
|
||||
af372c08d2b79c6745749c2d21a16bf2 HBO.ezfio/nuclei/nucl_charge.gz
|
||||
19ec5b3f52883a791aa8feec50ad7036 HBO.ezfio/nuclei/nucl_coord.gz
|
||||
c168428a0d6ec70121e4c10fbdb5f158 HBO.ezfio/nuclei/nucl_label.gz
|
||||
fc7192d47339d0d2b75886b578c1b041 HBO.ezfio/nuclei/nucl_num
|
||||
9104e54c37d062209b247e0132dbb74b HBO.ezfio/output/empty
|
||||
|
@ -6,15 +6,12 @@ b987d5c0e6a1bb5d1988215e6b95feac HBS.ezfio/ao_basis/ao_nucl.gz
|
||||
0a9e343ae4cde6923b252b0eafa313cd HBS.ezfio/ao_basis/ao_prim_num.gz
|
||||
86a89aacd3c5e8bdec809a62620500e9 HBS.ezfio/electrons/elec_alpha_num
|
||||
86a89aacd3c5e8bdec809a62620500e9 HBS.ezfio/electrons/elec_beta_num
|
||||
d4ca6bafaf4cc6640f72bab5c425363c HBS.ezfio/ezfio/creation
|
||||
7f367b65714301b397509954da600ecf HBS.ezfio/ezfio/library
|
||||
9f95317f26a11e2ff6b9c92c269c4e27 HBS.ezfio/ezfio/creation
|
||||
0d1accd2a236936ac0a32886cfdedd52 HBS.ezfio/ezfio/library
|
||||
5b4592c46a82e3dfacf80ed0b316ae01 HBS.ezfio/mo_basis/mo_coef.gz
|
||||
0afca840ac4b5a6296deb53045ff6e71 HBS.ezfio/mo_basis/mo_energy.gz
|
||||
4b752f0c6bd89811f15963699a6323a0 HBS.ezfio/mo_basis/mo_label
|
||||
37edefab54621435ba9c8428f3e304b5 HBS.ezfio/mo_basis/mo_occ.gz
|
||||
0c2297901ac68c5490db86d57524263e HBS.ezfio/mo_basis/mo_symmetry.gz
|
||||
e383213ab97f658639c2fb5132245584 HBS.ezfio/mo_basis/mo_tot_num
|
||||
e96b9cb900aba93d04f7f6a1c4d1f51f HBS.ezfio/nuclei/nucl_charge.gz
|
||||
47afd529bdfc76693a84a45cec8edbf0 HBS.ezfio/nuclei/nucl_coord.gz
|
||||
a3b7f2c27a3beea9ce200f5e671f7762 HBS.ezfio/nuclei/nucl_label.gz
|
||||
fc7192d47339d0d2b75886b578c1b041 HBS.ezfio/nuclei/nucl_num
|
||||
9104e54c37d062209b247e0132dbb74b HBS.ezfio/output/empty
|
||||
|
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Reference in New Issue
Block a user