|
Using Psi4 as an external optimizer
|
|
14
|
170
|
July 19, 2020
|
|
Saving OEPROP values to list or numpy array
|
|
2
|
69
|
July 18, 2020
|
|
Opimization fails with traceback error using B97M-V functioanl
|
|
4
|
80
|
July 16, 2020
|
|
Availiabiliity of TPSSloc, modTPSS, regTPSS dft functionals in PSI4
|
|
3
|
76
|
July 16, 2020
|
|
Adding a new basis set
|
|
2
|
80
|
July 15, 2020
|
|
Single-point energy calculation (vs. Gaussian)
|
|
6
|
160
|
July 14, 2020
|
|
Clarifying energy output using bsse type = cp
|
|
1
|
63
|
July 14, 2020
|
|
Calculating the first order electrostatic energy in the monomer basis using Psi4Numpy
|
|
5
|
101
|
July 14, 2020
|
|
Understanding MP2/CCSD amplitudes for H4
|
|
4
|
126
|
September 12, 2020
|
|
Is there any wrong with the calculation about SAPT?Thank you for your help!
|
|
3
|
99
|
July 11, 2020
|
|
Optimization of methnae
|
|
9
|
152
|
July 6, 2020
|
|
Excited state pes
|
|
7
|
606
|
July 6, 2020
|
|
Estimation of XPS core level electron binding energies
|
|
13
|
523
|
July 5, 2020
|
|
Accurate PES for H2 Molecule to investigate vibrational states
|
|
2
|
166
|
March 25, 2020
|
|
MO basis - dipole moments and amplitudes at positions
|
|
6
|
83
|
July 2, 2020
|
|
Question about SAPT's energy contributions
|
|
4
|
110
|
July 1, 2020
|
|
Execute psi4 from C++ program
|
|
3
|
65
|
June 30, 2020
|
|
Driving PSI4 using C++
|
|
6
|
1220
|
June 30, 2020
|
|
Same orbital energy but completely different MO coefficients
|
|
8
|
92
|
August 28, 2020
|
|
SAPT0 calculation with ZORA for platinum metal complexes
|
|
5
|
103
|
August 27, 2020
|
|
Hamiltonians for Triples, Quadruples, Etc
|
|
2
|
73
|
June 27, 2020
|
|
Obtaining orbital energies at the OMP2 level
|
|
7
|
87
|
June 26, 2020
|
|
Export molecule file with charges
|
|
4
|
126
|
June 25, 2020
|
|
Total DF-MP2 Density in the fchk file
|
|
7
|
101
|
August 24, 2020
|
|
Read SCF guess wfn from external (previously generated) files
|
|
3
|
113
|
August 24, 2020
|
|
Problems with Wavefunction object and fchk() interface
|
|
23
|
1538
|
June 17, 2020
|
|
Error in SAPT calculation
|
|
14
|
130
|
June 17, 2020
|
|
ESP cube generation failure
|
|
8
|
94
|
June 16, 2020
|
|
A roots_per_irrep value crashes CC3?
|
|
2
|
72
|
June 15, 2020
|
|
Nuclear potential integrals broken out by nucleus
|
|
5
|
229
|
June 12, 2020
|
