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Print coefficients of exchange correlation functional
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2
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73
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March 27, 2022
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Fatal Error: SCF::DF: Disk based algorithm requires 2 (A|B) fitting metrics and an (A|mn) chunk on core. (Memory issue when calculating RESP charge)
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3
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90
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March 18, 2022
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Computing <S^2> on an FCI calculation
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3
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87
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March 17, 2022
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Failing to generate .cube files
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7
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134
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March 17, 2022
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SAPT calculation input file from Gaussian .log file
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4
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97
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March 16, 2022
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Best Viewer for PSI4 and log files
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3
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107
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March 16, 2022
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Installing Psi4 and Psi4Numpy on arm64
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1
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94
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March 16, 2022
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Can't get rid of imaginary frequency
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4
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106
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March 11, 2022
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Electrostatic potential
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2
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127
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March 10, 2022
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Sapt0 for a open-shell system (uhf) occur error
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0
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86
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March 10, 2022
|
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PCMSolver Parallelisation
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10
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2427
|
March 9, 2022
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DFT (from scratch) doesn't converge to the correct result
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5
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120
|
May 8, 2022
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PES Scan converge issue in HF molecule
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8
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88
|
March 5, 2022
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Retry un-converged SCF from Python
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6
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109
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March 1, 2022
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Z-matrix unprocessable
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3
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90
|
February 27, 2022
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Improved error message when using incorrect reference type
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3
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120
|
February 26, 2022
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Saving CCSD density for read-in
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4
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112
|
February 26, 2022
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TDSCF calculation for large system
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8
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156
|
February 21, 2022
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S^2 approximation in SAPT induction
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2
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103
|
February 14, 2022
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Is that possible to print overlap integral with nuclear derivative <mu_A| d/dX_B | nu_B>?
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4
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159
|
February 1, 2022
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Geometry optimization fails due to changing comp. point group -- follow up
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11
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132
|
February 3, 2022
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About ROHF orbital rotation
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29
|
4006
|
January 25, 2022
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Raman optical activity calculation
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3
|
133
|
January 18, 2022
|
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Normal mode sign difference between Psi4 1.1 and Psi4 1.5
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3
|
129
|
January 15, 2022
|
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How to use 6-31+g(d,p) basis set in SAPT2 calculation of cobalt complexes in psi4?
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3
|
123
|
January 13, 2022
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Reading wavefunction to create fchk file
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3
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133
|
January 10, 2022
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How to guess required memory
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5
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185
|
January 1, 2022
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Psi4 job stops automatically
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4
|
149
|
January 1, 2022
|
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Mo_spin_eri vs mo_eri
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2
|
132
|
December 29, 2021
|
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Gcp module tests fail
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3
|
131
|
December 29, 2021
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