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Dihedral angle in FFparam-gui
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2
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299
|
December 21, 2022
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Unit of Isosurface value
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2
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195
|
December 20, 2022
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Multiplicity in Molecule Keywords
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3
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355
|
December 14, 2022
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Interaction energy of O2 dimers - script doubt
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4
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366
|
December 14, 2022
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How to optimize the execution of multiple energy calculations in a job submission?
|
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3
|
295
|
December 13, 2022
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Math libraries for AMD CPUs in Psi4
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2
|
308
|
December 12, 2022
|
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Psi4 1.5/psi4 1.0
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0
|
264
|
November 28, 2022
|
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Enforcing Symmetry for Dissociated Molecules
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5
|
483
|
November 11, 2022
|
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Is my setting of parallelization correct?
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2
|
346
|
November 2, 2022
|
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Psi4 Optking logging to chosen output files
|
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4
|
504
|
November 2, 2022
|
|
Installing Psi4 on Windows 10 - The file input.dat does not exist
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5
|
550
|
November 1, 2022
|
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Is that possible to decontract user defined basis set automatically?
|
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2
|
275
|
November 1, 2022
|
|
Psi4 installation
|
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14
|
2029
|
October 28, 2022
|
|
Atom indexes of density matrix
|
|
2
|
385
|
October 28, 2022
|
|
Accuracies for uncontracted vs larger-zeta auxillary basis in two-component calculations
|
|
2
|
262
|
October 26, 2022
|
|
User-defined basis in two-component calculations leads to "'NoneType' object has no attribute 'lower' "
|
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6
|
400
|
December 25, 2022
|
|
How to print out basis set information?
|
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3
|
481
|
December 24, 2022
|
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SAPT0 read error
|
|
7
|
324
|
October 24, 2022
|
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Are the calculated wavefunctions normalized?
|
|
8
|
481
|
December 23, 2022
|
|
How to get TDSCF's wavefunction?
|
|
3
|
280
|
October 24, 2022
|
|
Psi4 .xyz reading/writing
|
|
5
|
587
|
October 18, 2022
|
|
How can I simulate VCD spectra at DFT level?
|
|
8
|
431
|
October 7, 2022
|
|
Unable to install psi4 on windows
|
|
1
|
311
|
October 5, 2022
|
|
Setting DFT integration grid based on atom identity
|
|
5
|
389
|
September 30, 2022
|
|
How to obtain the solid formation of atomic orbitals
|
|
19
|
693
|
September 26, 2022
|
|
Is that possible to turn off density fitting in MP2 calculation?
|
|
3
|
388
|
November 23, 2022
|
|
Polarizability Calculation Not Converging
|
|
3
|
283
|
September 20, 2022
|
|
Data to plot XAS spectra from psixas calculations
|
|
0
|
277
|
September 13, 2022
|
|
Installation issue with psi4 in a Mac to get Forte running
|
|
11
|
403
|
September 12, 2022
|
|
Creating custom basis set direct from python
|
|
0
|
371
|
September 8, 2022
|