A simultaneous rigid scan and SAPT analysis
[
Uncategorized
]
(2)
About user-defined basis set in PSI4
[
build
]
(10)
Weird Energy with DF-CCSD(T) on pre-built 1.2 binary
[
Uncategorized
]
(12)
Atom Name Error
[
Uncategorized
]
(2)
SAPT2+ Calculations on K+, Rb+, and Cs+ complexes
[
Uncategorized
]
(5)
How can I change max iteration in energy method?
[
Uncategorized
]
(7)
wB97X-V and wB97M-V setup
[
Uncategorized
]
(7)
Continuum states
[
Uncategorized
]
(2)
Memory leak in psi4.energy()
[
Uncategorized
]
(5)
How can I get Couloumb integrals with Psi4?
[
Uncategorized
]
(12)
CI calculation with orbitals from external source
[
Uncategorized
]
(1)
Meaning of E symbol (left superscript) from Psi4 documnetation
[
Psi4Education
]
(2)
Geometry optimization fails due to changing comp. point group
[
Uncategorized
]
(7)
Losing symmetry on first step of geometry optimization
[
Uncategorized
]
(17)
Plugin with TargetLAPACK cannot find -lsvml during linking
[
build
]
(3)
Creating molecule object in python fails
[
Uncategorized
]
(4)
Four-center one-electron integral
[
build
]
(3)
Confused about ROOTS_PER_IRREP
[
Uncategorized
]
(12)
Issue after psi4 compilation psi4 1.3 dev
[
build
]
(6)
Algorithm behind GaussView 5.0 Clean function?
[
Developer News & Discussion
]
(3)
Can I get a CCSD(T) unrelaxed density matrix?
[
Uncategorized
]
(1)
CCSD density matrix
(
2
)
[
Uncategorized
]
(25)
Merz-Kollman grid point for ESP
[
Uncategorized
]
(3)
Solved is now on the Forums
[
Site Feedback
]
(1)
Can't run relativistic calcs with decontracted basis sets
[
Uncategorized
]
(5)
Energies of the scf cycles
[
Uncategorized
]
(3)
Nested parallelism?
[
Uncategorized
]
(18)
Optimisation under edf2 dft
[
Uncategorized
]
(6)
Software To read psi4 output particularly vibration analysis
[
Uncategorized
]
(5)
Scratch Directory creation
[
Uncategorized
]
(2)
← previous page
next page →