DF-UMP2 and DF-CCSD(T) unrelaxed density not generated
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3
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307
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November 21, 2023
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Excited state geometry optimization
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2
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191
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November 16, 2023
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Support for Fragment Molecular Orbital (FMO)
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3
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191
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November 14, 2023
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FSAPT calculations for cucurbiy[7]uryl complex with L-DOPA
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3
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189
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November 9, 2023
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Installing from source code for Mac silicon
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5
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215
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November 9, 2023
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EOM-CC3 calculation
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2
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178
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November 7, 2023
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EOM-CC3 calculation of triplet excited state
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2
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243
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November 6, 2023
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Restarting DFT calculation from DF electron density
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2
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155
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November 2, 2023
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Undefined CCEOM variables
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3
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177
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November 1, 2023
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Two-particle density matrix from full CCSD(T) calculation
|
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17
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318
|
October 30, 2023
|
Force acting on each atom
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1
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155
|
October 17, 2023
|
Loading density matrix in SAPT calculation
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3
|
198
|
October 14, 2023
|
Maximum memory required for a job
|
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2
|
285
|
October 10, 2023
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Change the point group when sulfur hexafluoride is optimized
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4
|
270
|
October 9, 2023
|
Getting individual orbital energies of atoms
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1
|
221
|
October 5, 2023
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Some Questions in Exploring Novel Metal-Bioorganic Interactions using SAPT Analysis in Psi4
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0
|
220
|
September 26, 2023
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Maximum Dynamic Level Reached for Certain Conformers
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2
|
313
|
September 25, 2023
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Natural Population Analysis in PSI4
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0
|
175
|
September 24, 2023
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Write molden wavefunction after pcm
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0
|
175
|
September 23, 2023
|
Resonance Structures and Input File
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7
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226
|
November 12, 2023
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Web page issue problem
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4
|
240
|
September 13, 2023
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How can I project the Gaussian functions onto a basis of atomic orbitals?
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1
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203
|
September 12, 2023
|
Energy window / orbital selection in tddft
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3
|
184
|
September 8, 2023
|
How can I parse output file after the calculation finishes?
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3
|
219
|
November 7, 2023
|
Job ends with error "timed out after 30 seconds"
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0
|
215
|
September 8, 2023
|
Job ended without warning
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0
|
232
|
September 8, 2023
|
Navigating exotic electronic states with DOCC and SOCC
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|
1
|
160
|
September 8, 2023
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Freezing corrdinates of fragments, image charge correction
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|
0
|
187
|
September 1, 2023
|
PCM solver issue on Windows
|
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3
|
261
|
October 29, 2023
|
Error using SAPT0-D3 and SAPT0-D3MBJ
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|
3
|
254
|
October 28, 2023
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