|
Math libraries for AMD CPUs in Psi4
|
|
2
|
296
|
December 12, 2022
|
|
Psi4 1.5/psi4 1.0
|
|
0
|
257
|
November 28, 2022
|
|
Enforcing Symmetry for Dissociated Molecules
|
|
5
|
453
|
November 11, 2022
|
|
Is my setting of parallelization correct?
|
|
2
|
331
|
November 2, 2022
|
|
Psi4 Optking logging to chosen output files
|
|
4
|
479
|
November 2, 2022
|
|
Installing Psi4 on Windows 10 - The file input.dat does not exist
|
|
5
|
526
|
November 1, 2022
|
|
Is that possible to decontract user defined basis set automatically?
|
|
2
|
257
|
November 1, 2022
|
|
Psi4 installation
|
|
14
|
1962
|
October 28, 2022
|
|
Atom indexes of density matrix
|
|
2
|
355
|
October 28, 2022
|
|
Accuracies for uncontracted vs larger-zeta auxillary basis in two-component calculations
|
|
2
|
249
|
October 26, 2022
|
|
User-defined basis in two-component calculations leads to "'NoneType' object has no attribute 'lower' "
|
|
6
|
371
|
December 25, 2022
|
|
How to print out basis set information?
|
|
3
|
442
|
December 24, 2022
|
|
SAPT0 read error
|
|
7
|
310
|
October 24, 2022
|
|
Are the calculated wavefunctions normalized?
|
|
8
|
434
|
December 23, 2022
|
|
How to get TDSCF's wavefunction?
|
|
3
|
269
|
October 24, 2022
|
|
Psi4 .xyz reading/writing
|
|
5
|
560
|
October 18, 2022
|
|
How can I simulate VCD spectra at DFT level?
|
|
8
|
396
|
October 7, 2022
|
|
Unable to install psi4 on windows
|
|
1
|
301
|
October 5, 2022
|
|
Setting DFT integration grid based on atom identity
|
|
5
|
362
|
September 30, 2022
|
|
How to obtain the solid formation of atomic orbitals
|
|
19
|
666
|
September 26, 2022
|
|
Is that possible to turn off density fitting in MP2 calculation?
|
|
3
|
360
|
November 23, 2022
|
|
Polarizability Calculation Not Converging
|
|
3
|
266
|
September 20, 2022
|
|
Data to plot XAS spectra from psixas calculations
|
|
0
|
270
|
September 13, 2022
|
|
Installation issue with psi4 in a Mac to get Forte running
|
|
11
|
387
|
September 12, 2022
|
|
Creating custom basis set direct from python
|
|
0
|
343
|
September 8, 2022
|
|
Issue installing psi4 from source
|
|
8
|
466
|
September 5, 2022
|
|
DFT calculations without density fitting
|
|
1
|
328
|
August 30, 2022
|
|
Defining charge, multiciplity for fragments in FI-SAPT0 calculations
|
|
0
|
267
|
August 12, 2022
|
|
Get R amplitudes an in CCEOM
|
|
5
|
376
|
August 12, 2022
|
|
Fatal Error: PsiOutStream: Failed to open file
|
|
2
|
347
|
August 9, 2022
|