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Name 'Wavefunction' is not defined......a beginner with problems
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1
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644
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November 26, 2018
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Custom defined basis set
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4
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1948
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November 25, 2018
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Adding Rydberg basis
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2
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807
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November 23, 2018
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Wrong symmetry detected for simple tetrahedral molecule
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0
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680
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November 22, 2018
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Convergence algorithms
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4
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1827
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November 14, 2018
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Psi.gdma causes python to crash: `Could not open psi4 output for writing.unit = 51`
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7
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813
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November 6, 2018
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Gradient() memory usage
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7
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945
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November 5, 2018
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NMR chemical shift calculation
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1
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1597
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October 31, 2018
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Azobenzene PES scan along dihedral does not converge and does not behave as intended
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1
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1142
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October 31, 2018
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Error on building psi4 from source
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14
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1606
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October 23, 2018
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Compute Orbital Gradient
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2
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641
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October 19, 2018
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Timer.dat Output detailed
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3
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1204
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October 16, 2018
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Please compile libint to support DF gradients
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3
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1140
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October 16, 2018
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Psi4 User Survey
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1
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683
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October 15, 2018
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Orbital reordering in DMRG calculations
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1
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616
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October 10, 2018
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Orbital reordering in CASSCF
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5
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1379
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October 9, 2018
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How to get calculation result directly in python?
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2
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728
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October 8, 2018
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Hessian calc hangs
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0
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573
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October 7, 2018
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Casscf on open-shell singlet
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3
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1954
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October 1, 2018
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F-SAPT analysis on transition states
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13
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2359
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September 30, 2018
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Dipole moment better then with MP2
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4
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1561
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September 27, 2018
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FCHKWriter() writing wrongly formatted .fchk files
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0
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710
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September 25, 2018
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Compiling issues on NERSC's Edison Computer
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1
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658
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September 22, 2018
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Concurrent calculations using the python API
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4
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948
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September 21, 2018
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Access to ao_multipoles from Psi4 API
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4
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728
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September 20, 2018
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Help with mcscf convergence
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8
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1869
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September 18, 2018
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Unable to find a basis set for Iodine atom
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4
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1673
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September 16, 2018
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Dihedral Angle for Ethylene Glycol
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3
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1712
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September 16, 2018
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Print gradient contributions by separate in CCSD(T)
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0
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537
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September 7, 2018
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Finite difference step for frequency calculation
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2
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1184
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September 6, 2018
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