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Undefined CCEOM variables
|
|
3
|
315
|
November 1, 2023
|
|
Two-particle density matrix from full CCSD(T) calculation
|
|
17
|
804
|
October 30, 2023
|
|
Force acting on each atom
|
|
1
|
273
|
October 17, 2023
|
|
Loading density matrix in SAPT calculation
|
|
3
|
350
|
October 14, 2023
|
|
Maximum memory required for a job
|
|
2
|
583
|
October 10, 2023
|
|
Change the point group when sulfur hexafluoride is optimized
|
|
4
|
410
|
October 9, 2023
|
|
Getting individual orbital energies of atoms
|
|
1
|
399
|
October 5, 2023
|
|
Some Questions in Exploring Novel Metal-Bioorganic Interactions using SAPT Analysis in Psi4
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|
0
|
354
|
September 26, 2023
|
|
Maximum Dynamic Level Reached for Certain Conformers
|
|
2
|
635
|
September 25, 2023
|
|
Natural Population Analysis in PSI4
|
|
0
|
378
|
September 24, 2023
|
|
Write molden wavefunction after pcm
|
|
0
|
283
|
September 23, 2023
|
|
Resonance Structures and Input File
|
|
7
|
471
|
November 12, 2023
|
|
Web page issue problem
|
|
4
|
369
|
September 13, 2023
|
|
How can I project the Gaussian functions onto a basis of atomic orbitals?
|
|
1
|
338
|
September 12, 2023
|
|
Energy window / orbital selection in tddft
|
|
3
|
346
|
September 8, 2023
|
|
How can I parse output file after the calculation finishes?
|
|
3
|
363
|
November 7, 2023
|
|
Job ends with error "timed out after 30 seconds"
|
|
0
|
353
|
September 8, 2023
|
|
Job ended without warning
|
|
0
|
335
|
September 8, 2023
|
|
Navigating exotic electronic states with DOCC and SOCC
|
|
1
|
334
|
September 8, 2023
|
|
Freezing corrdinates of fragments, image charge correction
|
|
0
|
265
|
September 1, 2023
|
|
PCM solver issue on Windows
|
|
3
|
396
|
October 29, 2023
|
|
Error using SAPT0-D3 and SAPT0-D3MBJ
|
|
3
|
434
|
October 28, 2023
|
|
ADIIS minimization failed. File a bug, and include your entire input and output ! ! files
|
|
10
|
570
|
August 25, 2023
|
|
Installing Psi4 for Mac silicon from source
|
|
4
|
653
|
August 23, 2023
|
|
Ghost atoms in SAPT
|
|
5
|
1601
|
August 22, 2023
|
|
Error while running QM optimization on bonded parameter PSIO_ERROR: unit = 1, errval = 6
|
|
3
|
457
|
August 22, 2023
|
|
RuntimeError: Engine::lmax_exceeded -- angular momentum limit exceeded
|
|
11
|
655
|
October 27, 2023
|
|
Transition quadrupole moments
|
|
7
|
395
|
October 14, 2023
|
|
Potential energy scan SAPT
|
|
7
|
756
|
August 14, 2023
|
|
Input for SAPT0
|
|
1
|
477
|
August 14, 2023
|