Log In
SAPT0 calculation error
[
Uncategorized
]
(3)
Input file for generating localized molecule orbitals
[
Uncategorized
]
(1)
RVS approximations for CC2 or ADC(2)
[
Uncategorized
]
(6)
"set properties_origin" currently broken for "COM" or variables as values?
[
Uncategorized
]
(4)
An error has occurred python-side
[
Uncategorized
]
(3)
Error while loading shared libraries /bin/../lib/libchemps2.so.2: ELF file OS ABI invalid
[
Uncategorized
]
(9)
Frozen core optimization
[
Uncategorized
]
(2)
HOMO-LUMO energies
[
Uncategorized
]
(13)
How to calculate quantum yield?
[
Uncategorized
]
(2)
Problem reading orbitals in DMRG-CASSCF
[
Uncategorized
]
(3)
Report conda update psi4 oddities here
[
build
]
(7)
Segfault with conventional mp2 and fchk()
[
Uncategorized
]
(1)
TDDFT calculations in PSI4
[
Uncategorized
]
(2)
"NaN" error when using SAPT charge transfer methodology
[
Uncategorized
]
(2)
wB97X definition bug
[
Uncategorized
]
(2)
Is it possible to use ECPs in PSI4?
[
Uncategorized
]
(3)
Python3 error in python api 1.1rc2.dev1
[
Uncategorized
]
(7)
Enable to find basis set weigand-jfit
[
Uncategorized
]
(1)
I am finding difficulty in running SAPT0 program for an open shell complex in Psi4 code. Can anyone please help? Thank you
[
Uncategorized
]
(6)
Restart SAPT0 calculations for EDA analysis
[
Uncategorized
]
(2)
Different DFT grid behaviour on different machines -> very different DFT enrgies
[
Uncategorized
]
(11)
(Probably) wrong results for sSAPT0, SAPT0 and SAPT2 with multiple basis sets
[
Uncategorized
]
(12)
Incorrectly gives all real frequencies for a transition state
[
Uncategorized
]
(6)
Optimization of excited state
[
Uncategorized
]
(6)
@pcmsolver.inp file not found bug
[
Uncategorized
]
(9)
Crc32 undefined symbol at runtime when built with PCMSolver (gcc 4.9.4)
[
Uncategorized
]
(13)
ECP implementation in PSI4
[
Uncategorized
]
(2)
Psi4-1.0rc with max-am-eri=8
[
build
]
(7)
New basis sets and norm. contractions
[
Uncategorized
]
(6)
Geometry optimization with PCM
[
feature-request
]
(2)
← previous page
next page →
