|
Suggestions for HPC installation?
|
|
2
|
130
|
September 29, 2024
|
|
Error in dihedral scan
|
|
0
|
31
|
September 24, 2024
|
|
Charge and multiplicity for non neutral fragments
|
|
1
|
49
|
September 24, 2024
|
|
Need Help Running Psi4 on Multiple Nodes with SLURM and OpenMPI
|
|
2
|
122
|
September 19, 2024
|
|
CP-corrected DBOC using Psi4/CFour
|
|
0
|
77
|
September 8, 2024
|
|
Optimization for intermidiate of NAS reaction
|
|
3
|
53
|
September 7, 2024
|
|
Print two electron integrals
|
|
5
|
2277
|
September 5, 2024
|
|
Psi4 mol matrix having same geometry coordinates for all atoms
|
|
4
|
45
|
October 28, 2024
|
|
SAPT for open shell fragments
|
|
6
|
105
|
August 23, 2024
|
|
How force PSI4 to automatically print out E_BSSE?
|
|
2
|
52
|
August 23, 2024
|
|
Some questions about PSi4 1.9
|
|
0
|
69
|
August 18, 2024
|
|
Electron Density Surfaces - Localized Orbitals
|
|
0
|
47
|
August 9, 2024
|
|
Cannot calculate eri of (obs,cabs|cabs,cabs) using mints.ao_eri() in f12
|
|
2
|
41
|
August 5, 2024
|
|
Download issues July 30-31 2024
|
|
1
|
47
|
August 1, 2024
|
|
How to obtain State averaged CASSCF?
|
|
0
|
42
|
July 31, 2024
|
|
Building psi4 error v1.9.1
|
|
1
|
47
|
July 31, 2024
|
|
Increasing precision of normal modes reported in log file
|
|
3
|
40
|
July 28, 2024
|
|
Repeat energy() with changed core integrals
|
|
6
|
422
|
July 19, 2024
|
|
Which libint version is being used?
|
|
15
|
144
|
July 19, 2024
|
|
How do you troubleshoot "inconsistent or unspecified charge/multiplicity"?
|
|
3
|
107
|
July 18, 2024
|
|
EA-EOM and IP-EOM CCSD by CONTINUUM orbital trick
|
|
0
|
58
|
July 17, 2024
|
|
Units for Nx3 grid in ESP calculation
|
|
3
|
38
|
July 15, 2024
|
|
IR intensities in HF
|
|
2
|
77
|
July 15, 2024
|
|
Atoms are too close after installation
|
|
3
|
163
|
September 10, 2024
|
|
Strange MP2 and CCSD forces when point charges included
|
|
1
|
53
|
July 12, 2024
|
|
Validation error - probably due to symmetry misproperly labeled to molecule
|
|
3
|
27
|
July 11, 2024
|
|
NMR calculation in psi4
|
|
4
|
117
|
July 11, 2024
|
|
Energy calculation error
|
|
10
|
144
|
July 8, 2024
|
|
Could Someone Give me Advice on Optimizing Basis Set Selection for Calculating Reaction Energies?
|
|
3
|
159
|
July 2, 2024
|
|
Segmentation fault error on O2 dimer energy calculation
|
|
10
|
121
|
June 26, 2024
|