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Sequential calculations in single python function
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6
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December 8, 2019
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The def2-tzvp basis set in psi4 is different from that downloaded from the web of Basis Set Exchange
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4
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December 8, 2019
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Orbital Localization and Post Processing
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1
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October 5, 2019
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Use .xyz file as input coordinate
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2
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October 5, 2019
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Density Fit CCSD(T) with UHF reference?
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2
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October 3, 2019
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How to user-define a DF_BASIS_DCFT basis in PSI4
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6
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October 3, 2019
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Multithreading in downloaded binary distribution
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11
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November 28, 2019
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Basis set Assignment problem
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7
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September 28, 2019
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Geometry optimization of Si3H8 molecule at CCSD(T) level of theory is getting truncated
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4
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September 25, 2019
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Regarding CISD calculation
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9
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September 24, 2019
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MOM without orbital number
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7
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September 23, 2019
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CEPA(0) Singles
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13
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September 23, 2019
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Excited State Diagnostics for CC2
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2
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September 21, 2019
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Torsiondrive crashes with basis dzvp and b3lyp-d3bj method
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6
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November 13, 2019
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EDA analysis with psi4
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17
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September 13, 2019
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Is my T2 truncation scheme for CCSD a good idea?
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9
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August 30, 2019
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Beginner question: `wfn_return` gives same wfn for scf and mp2 calculation
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8
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October 26, 2019
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Frequency Calculation Stalls in JupyterNotebook / Python interpreter
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3
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August 15, 2019
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X2C big 1-norm and reference wavefunction dependency
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2
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August 7, 2019
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Sow in driver.optimize()
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3
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August 6, 2019
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SCF guess read ---fresh man
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20
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September 27, 2019
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How to obtain correct HF energy from matrices
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11
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July 25, 2019
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Possible to port on GPU (CUDA)?
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4
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July 23, 2019
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How to technically use fractional nuclear charges
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1
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July 23, 2019
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Energy and Gradient From Gradient Call?
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4
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September 15, 2019
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Read in from scf with psi4.core.Wavefunction.from_file()?
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2
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July 12, 2019
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Dihedral scan optimisation fails partway through due to too many bad steps
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9
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July 9, 2019
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Help for a Complete Beginner
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5
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July 9, 2019
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Scan problem with symmetry
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3
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July 3, 2019
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Density labels in fchk files
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6
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July 1, 2019
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