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Unreasonable geometry of E-stillbene with DFT
|
|
11
|
177
|
November 13, 2023
|
|
Convergence fails when calculating integrals of charge transfer between more than two molecules
|
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7
|
174
|
November 11, 2023
|
|
Errors with jobs run on quaternary basis sets
|
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3
|
141
|
November 10, 2023
|
|
How to compute Two-photon absorption cross-sections with ADC(2)/ADC(3) methods?
|
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9
|
379
|
November 10, 2023
|
|
M06-2X for Li ion
|
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3
|
149
|
November 8, 2023
|
|
NTO analysis of diabatic states
|
|
7
|
193
|
November 7, 2023
|
|
XSAPT for open shell systems?
|
|
1
|
128
|
November 5, 2023
|
|
Weird Results in CDFT-CI
|
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4
|
193
|
October 31, 2023
|
|
Limited support for analytic Hessians in Q-Chem
|
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8
|
289
|
October 31, 2023
|
|
Two particle density matrix from ccsd(t) calculation
|
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6
|
207
|
October 30, 2023
|
|
TDNonEq keyword
|
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9
|
190
|
October 30, 2023
|
|
Large changes in excitation energies with EOM-CCSD(ft)
|
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2
|
161
|
October 30, 2023
|
|
Spin-spin couplings integrals
|
|
0
|
137
|
October 25, 2023
|
|
AIFDEM method for Pt complexes
|
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4
|
166
|
October 24, 2023
|
|
Error in Partial Hessian Vibrational Analysis
|
|
5
|
159
|
October 22, 2023
|
|
NEO with external_charges
|
|
0
|
147
|
October 19, 2023
|
|
Spin-orbit corrected EOM-CCSD energies
|
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4
|
147
|
October 19, 2023
|
|
Q-Chem Error using aug-ANO-pVDZ basis set
|
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3
|
189
|
October 15, 2023
|
|
RAS-2SF convergence problem
|
|
10
|
229
|
October 15, 2023
|
|
Maximum number of SCF cycles reached for frequency calculation
|
|
1
|
168
|
October 10, 2023
|
|
Cannot disable emprical scalings in OOMP2 calculation
|
|
2
|
167
|
October 7, 2023
|
|
Derivative of the dipole moment with respect to cartesian coordinates
|
|
2
|
163
|
October 5, 2023
|
|
Permanent dipole moment in Q-Chem and IQmol
|
|
3
|
210
|
October 2, 2023
|
|
NO_REORIENT documentation?
|
|
3
|
156
|
October 1, 2023
|
|
Segmentation fault in JANUS QM/MM TDDFT
|
|
6
|
167
|
September 30, 2023
|
|
Orbitals are losing symmetry during optimization
|
|
3
|
187
|
September 25, 2023
|
|
Is there a default setting for the force of an atom?
|
|
1
|
187
|
September 25, 2023
|
|
Q-Chem fatal error: Illegal NDeriv/LA in MixHASDFC
|
|
1
|
202
|
September 21, 2023
|
|
Libwa analysis with STATE_ANALYSIS true
|
|
3
|
163
|
September 21, 2023
|
|
Print oscillator strengths from SA-SF-TDDFT
|
|
3
|
198
|
September 16, 2023
|