|
Difference between install procedures
|
|
3
|
64
|
August 17, 2021
|
|
Checking the character of an excited state in EOM-CCSD/EOM-CC3 calculations
|
|
1
|
68
|
August 16, 2021
|
|
Print CI coefficients in DMRG-SCF calculations
|
|
1
|
77
|
August 16, 2021
|
|
Computing Dipole Moment from CCSD(T)
|
|
3
|
100
|
August 13, 2021
|
|
Windows download link blocked by chrome
|
|
1
|
80
|
August 12, 2021
|
|
DFT, minimize disk usage
|
|
1
|
90
|
August 9, 2021
|
|
In import psi4, I got "ImportError: cannot import name 'core' from partially initialized module 'psi4' (most likely due to a circular import)"
|
|
2
|
197
|
August 6, 2021
|
|
Problems finding MPFR
|
|
6
|
111
|
August 6, 2021
|
|
Polarizability Error & Radical Anion
|
|
2
|
68
|
August 3, 2021
|
|
Lambda not converged
|
|
1
|
66
|
August 1, 2021
|
|
Error in PSIO_WT_TOCLEN()
|
|
8
|
119
|
July 29, 2021
|
|
Molecule from file in optking
|
|
2
|
102
|
July 29, 2021
|
|
Is SAPT2+ supported via psi4.sapt()?
|
|
1
|
81
|
July 26, 2021
|
|
Software To read psi4 output particularly vibration analysis
|
|
5
|
880
|
July 26, 2021
|
|
Slight mismatching of CASSCF between "Total MCSCF energy" and "MCSCF root 0 energy"
|
|
6
|
207
|
July 23, 2021
|
|
Store information about EOM-CC3
|
|
6
|
110
|
July 22, 2021
|
|
Cubeprop MP2 wfn
|
|
5
|
111
|
September 18, 2021
|
|
Specifying formal atom charges
|
|
3
|
69
|
July 19, 2021
|
|
MBIS output written twice with differing atom numbers in 1.4rc(2,3)
|
|
2
|
68
|
July 17, 2021
|
|
CI calculation with orbitals from external source
|
|
4
|
265
|
July 16, 2021
|
|
Is there any psi4 book or manual in pdf?
|
|
2
|
90
|
July 15, 2021
|
|
Failed to apply run_psi4
|
|
3
|
72
|
July 13, 2021
|
|
EOM-CC3 for triplet excited states from singled ground state
|
|
5
|
78
|
July 8, 2021
|
|
Reuse calculated frequencies IRC
|
|
4
|
88
|
September 6, 2021
|
|
Unable to import Psi4 in python
|
|
10
|
363
|
July 8, 2021
|
|
Fsapt.py crashes
|
|
7
|
93
|
July 7, 2021
|
|
Is it normal for double-hybrid DFT calculations to use so much memory?
|
|
13
|
178
|
July 3, 2021
|
|
Scf level shift?
|
|
6
|
912
|
July 3, 2021
|
|
Force between atoms by SAPT
|
|
3
|
141
|
July 1, 2021
|
|
Customized HF exchange fraction in B3LYP
|
|
5
|
88
|
June 30, 2021
|
