Recent Changes

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2022/04/29 10:44 Recent changes – [New features of MOLPRO2022.2] qianli +234 B
2022/04/29 10:31 Local correlation methods with pair natural orbitals (PNOs) – [Options for F12 calculations] qianli +516 B
2022/04/29 10:05 Multireference Rayleigh Schrödinger perturbation theory – [Multireference Rayleigh Schrödinger perturbation theory] qianli +296 B
2022/04/19 15:23 Installation guide – [Prerequisites] may -77 B
2022/04/14 09:42 Basis input – [Cartesian and spherical harmonic basis functions] werner +35 B
2022/04/08 15:44 Time-dependent density functional theory – [Analysing the spectrum] hesselmann +100 B
2022/04/07 09:23 Running Molpro on parallel computers – [Memory specifications] ga_frac = 0.25 in src/mpp/memory_settings.F90 doll ±0 B
2022/04/01 16:30 Automated construction of atomic valence active spaces (AVAS) – [AVAS as independent program] werner +101 B
2022/03/16 08:57 Molecular geometry – [Example: two different masses for hydrogen in HD] doll +170 B
2021/09/27 17:24 xcgrid.png – created hesselmann +740 B
2021/09/27 17:24 dftgrid.png – created hesselmann +741 B
2021/09/27 16:29 playground:xcgrid1.png – created hesselmann +622 B
2021/04/29 08:52 lif_mr_mscaspt2.svg – qianli +16.9 KB
2021/04/20 10:53 examples:hcn_isomerization.inp – removed may -1.1 KB
2021/04/07 07:41 examples:cube.inp – removed hesselmann -179 B
2021/03/02 08:50 examples:furan_opt_ltdflucc2lr.inp – werner -60 B
2021/03/02 08:48 furan_opt_ltdflucc2lr.inp – created werner +2.2 KB
2021/03/02 08:48 furan_opt_ltdflcc2lr.inp – created werner +2.3 KB
2021/03/02 08:47 examples:furan_opt_ltdflcc2lr.inp – werner -11 B
2021/01/29 07:16 examples:yb_hq_no3.xyz – created werner +3.4 KB