|
The total binding energy in SAPT energy decomposition turns out to be positive
|
8
|
September 3, 2019
|
|
Atomic numbers limit in SAPT?
|
7
|
September 2, 2019
|
|
Is my T2 truncation scheme for CCSD a good idea?
|
9
|
August 30, 2019
|
|
Beginner question: `wfn_return` gives same wfn for scf and mp2 calculation
|
7
|
August 27, 2019
|
|
Frequency Calculation Stalls in JupyterNotebook / Python interpreter
|
3
|
August 15, 2019
|
|
X2C big 1-norm and reference wavefunction dependency
|
2
|
August 7, 2019
|
|
Sow in driver.optimize()
|
3
|
August 6, 2019
|
|
Psi4conda-1.3.2-py37-Linux-x86_64 installation problem
|
5
|
August 5, 2019
|
|
SAPT with ECP for Iodine atom
|
4
|
August 3, 2019
|
|
SCF guess read ---fresh man
|
20
|
September 27, 2019
|
|
SAPT (DFT) issues
|
2
|
July 26, 2019
|
|
How to obtain correct HF energy from matrices
|
11
|
July 25, 2019
|
|
Possible to port on GPU (CUDA)?
|
4
|
July 23, 2019
|
|
How to technically use fractional nuclear charges
|
1
|
July 23, 2019
|
|
Energy and Gradient From Gradient Call?
|
4
|
September 15, 2019
|
|
Read in from scf with psi4.core.Wavefunction.from_file()?
|
2
|
July 12, 2019
|
|
Bug in the E(30)ind SAPT correction?
|
3
|
July 12, 2019
|
|
Dihedral scan optimisation fails partway through due to too many bad steps
|
9
|
July 9, 2019
|
|
Help for a Complete Beginner
|
5
|
July 9, 2019
|
|
Odd behaviour in diatomic molecule (Cl2) potential energy plot
|
8
|
July 8, 2019
|
|
Scan problem with symmetry
|
3
|
July 3, 2019
|
|
Problem with building Psi4-1.3
|
8
|
July 1, 2019
|
|
Density labels in fchk files
|
6
|
July 1, 2019
|
|
Basisset not set from freq on an atom at ump2 level
|
6
|
July 1, 2019
|
|
Failed to converge error for Asetatine atom
|
5
|
June 28, 2019
|
|
Cmake Error No external BLAS library found
|
3
|
June 26, 2019
|
|
Libvdwxc for vdW-DF-cx
|
1
|
June 23, 2019
|
|
Transition dipoles between Electronic and ground vibrational states
|
2
|
June 21, 2019
|
|
Issue with electrostatic potential calculation on a grid
|
6
|
June 20, 2019
|
|
Use of the previous geometry guess for the scf calculation
|
4
|
August 18, 2019
|
