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Is it possible to obtain non spin traced 1,2,3 and 4-RDMs in MO basis from MP2 calculation?
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6
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130
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July 18, 2022
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Using Psi4 for excited state optimization with root following
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7
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155
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September 9, 2022
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Init_matrix : allocation error Could not converge geometry optimization in 0 iterations
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5
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120
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July 9, 2022
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TypeError when importing Psi4 into Python
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3
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124
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July 8, 2022
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Where to set VDW_RADII?
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4
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294
|
July 7, 2022
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Resp charges for pd
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0
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95
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July 7, 2022
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"unexpected character after line continuation character" error after conda install on mac
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3
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114
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July 7, 2022
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How to copy orbitals from cas_wfn to scf_wfn?
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7
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129
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July 5, 2022
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Error Writing Files
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1
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100
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July 4, 2022
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Restart/continue from fchk
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3
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113
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June 28, 2022
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ADIIS minimization failed. File a bug
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9
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161
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June 20, 2022
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Input of different versions of FCIDUMP module
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6
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99
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June 16, 2022
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Generate .wfn file from an energy or optimization calculation
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2
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143
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June 15, 2022
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Radical Anion Error/Bug in 1.6
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6
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145
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June 14, 2022
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FCIDUMP of different version
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3
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104
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June 14, 2022
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Error: "Unable to find a basis set..." with CFOUR
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0
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107
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June 12, 2022
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Conda Install for 1.5
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14
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235
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June 13, 2022
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SAPT-REVSCAN is possible?
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0
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87
|
June 13, 2022
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Problem regarding installing psi4 on MacOS
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3
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111
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June 10, 2022
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Pis4 not available in Conda channels
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2
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178
|
June 9, 2022
|
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COSX for range-separated hybrids?
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2
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128
|
June 6, 2022
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Print approx. T2 each OO step
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2
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94
|
June 4, 2022
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Psi4.optimize() do not finished properly when the calculation is ended by geom_maxiter
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3
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148
|
June 2, 2022
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Problems with CBS and version 1.6
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5
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142
|
May 28, 2022
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Very different H3 molecule ROHF energy with near identical geometry
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13
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218
|
May 25, 2022
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Proper use of 'cart_hess_read' option in OPTKING
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5
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126
|
May 25, 2022
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Problem with readin ECP
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0
|
86
|
May 22, 2022
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Problem with tungsten - DFT and HF (SCF) - unreasonable energies
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6
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674
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May 21, 2022
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Calculations with custom basis sets run slower with multiple threads
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9
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184
|
July 17, 2022
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Run consecutive Psi4 jobs via python
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3
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136
|
May 18, 2022
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