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Plugin FCIDUMP for CheMPS2
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10
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January 1, 2020
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Electron Integrals for Orthogonalized Basis
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4
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October 31, 2019
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Fatal Error: A Matrix is not SPD
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10
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December 28, 2019
|
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Conventional CCSD(T) disk/memory usage?
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13
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October 28, 2019
|
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Troubles in SAPT calculation
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2
|
October 28, 2019
|
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DLU solver did not converge
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1
|
October 27, 2019
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Reduce two electron integrals size
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2
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October 25, 2019
|
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Fock Matrix in Original Basis
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6
|
October 24, 2019
|
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Compilation of PCMsolver
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2
|
October 23, 2019
|
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Fatal Error: Timer ccenergy is not on
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3
|
October 23, 2019
|
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F-SAPT error (Fatal Error: Monomer A: A Matrix is not SPD)
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2
|
October 22, 2019
|
|
Frequency calculations result in `<built-in method X of PyCapsule object at Y> returned NULL without setting an error`
|
15
|
October 17, 2019
|
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Is SAPT energy the hydrogen bond energy?
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3
|
October 16, 2019
|
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GPU_DFCC not running due to error
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6
|
October 11, 2019
|
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Solvent Model Calculation
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3
|
October 11, 2019
|
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Psi4 linked to gomp and iomp5
|
5
|
October 9, 2019
|
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Sequential calculations in single python function
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6
|
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
|
December 8, 2019
|
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Running I-SAPT with molecule created "from_array"
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2
|
October 7, 2019
|
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Orbital Localization and Post Processing
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1
|
October 5, 2019
|
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Use .xyz file as input coordinate
|
2
|
October 5, 2019
|
|
57/5000 I work transition metals dimer. psi4 missing the number of electrons
|
8
|
December 3, 2019
|
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Density Fit CCSD(T) with UHF reference?
|
2
|
October 3, 2019
|
|
How to user-define a DF_BASIS_DCFT basis in PSI4
|
6
|
October 3, 2019
|
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Multithreading in downloaded binary distribution
|
11
|
November 28, 2019
|
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Basis set Assignment problem
|
7
|
September 28, 2019
|
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Geometry optimization of Si3H8 molecule at CCSD(T) level of theory is getting truncated
|
4
|
September 25, 2019
|
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Regarding CISD calculation
|
9
|
September 24, 2019
|
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MOM without orbital number
|
7
|
September 23, 2019
|
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CEPA(0) Singles
|
13
|
September 23, 2019
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