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View differences: Side by SideInline Go2022/01/27 07:34 werner [SCF program] 2022/01/27 07:32 werner [SCF program] 2022/01/27 07:31 werner [MRCI, CASPT2] 2022/01/27 07:23 werner [MRCI, CASPT2] 2022/01/27 07:22 werner [MRCI, CASPT2] 2022/01/27 07:14 werner [PNO-LCCSD] 2022/01/25 17:21 kreplin [MCSCF/CASSCF] 2022/01/25 17:14 kreplin [MCSCF/CASSCF] 2022/01/25 17:14 kreplin [MCSCF/CASSCF] 2022/01/25 17:13 kreplin [MCSCF/CASSCF] 2022/01/25 17:12 kreplin [MCSCF/CASSCF] 2022/01/25 17:10 kreplin [MCSCF/CASSCF] 2022/01/25 17:08 kreplin [MRCI, CASPT2] 2022/01/25 15:55 qianli [MRCI, CASPT2] 2022/01/25 15:53 qianli [CORE directive] 2022/01/25 15:40 qianli Bump Molpro version2022/01/25 13:16 kreplin [Analytical energy gradients] 2022/01/25 13:16 kreplin [Analytical energy gradients] 2022/01/13 17:07 peterk 2022/01/13 17:06 peterk 2021/12/17 14:45 werner [New features of MOLPRO2021.4] 2021/12/17 14:42 werner [Recent changes] 2021/06/02 08:00 werner [Recent changes] 2021/06/02 08:00 werner [Recent changes] 2021/06/02 07:57 werner [Recent changes] 2021/06/02 07:56 werner [Recent changes] 2021/06/02 07:56 werner [New features of MOLPRO2020.1] 2021/06/02 07:55 werner [PNO-LCCSD(T)-F12] 2021/06/02 07:54 werner [Linux binaries] 2021/06/02 07:54 werner [New features of MOLPRO2020.1] 2021/06/02 07:54 werner [New features of MOLPRO2020.2] 2021/06/02 07:54 werner [Analytical energy gradients] 2021/06/02 07:52 werner [New features of MOLPRO2020.2] 2021/06/02 07:52 werner [New features of MOLPRO2020.1] 2021/06/02 07:51 werner [New features of MOLPRO2020.1] 2021/06/02 07:51 werner [PNO-LCCSD(T)-F12] 2021/06/02 07:46 werner [New features of MOLPRO2021.2] 2021/06/02 07:46 werner [AVAS] 2021/06/02 07:46 werner [PNO-LCCSD(T)-F12] 2021/06/02 07:43 werner [New features of MOLPRO2020.2] 2021/06/02 07:43 werner [Hartree-Fock] 2021/06/02 07:43 werner [NEVPT2] 2021/06/02 07:43 werner [AVAS] 2021/06/02 07:42 werner [RS2C/CASPT2] 2021/06/02 07:42 werner [NEVPT2] 2021/06/02 07:42 werner [Parallel execution] 2021/06/02 07:41 werner [RS2C/CASPT2] 2021/06/02 07:40 werner [Parallel execution] 2021/06/02 07:37 werner [Parallel execution] 2021/06/02 07:25 werner [Parallel execution] 2021/06/02 07:13 werner [Parallel execution] Go2024/02/08 13:18 doll 2.x.x becomes 2.3.02024/02/05 08:44 doll [GUI gmolpro 2.x.x] 2024/02/05 08:22 doll gmolpro. upcoming release2024/01/29 14:08 hesselmann [DFT funktional alias names] 2024/01/29 13:48 rmata [Nuclear-electronic orbital (NEO) methods] small typo2024/01/29 13:47 rmata [Nuclear-electronic orbital (NEO) methods] added link2024/01/29 13:41 rmata added NEO updates to the 2024.1 version2024/01/29 06:25 werner [Multi-Reference Coupled-Cluster (icMRCC)] 2024/01/29 06:25 werner [D4 dispersion correction] 2024/01/28 20:26 koehn [Internally Contracted Multireference Theory] 2024/01/28 20:26 koehn [Density-based basis set correction] 2024/01/28 19:54 werner [Density-based basis set correction] 2024/01/28 19:54 werner [iMolpro] 2024/01/28 19:53 werner [New features of MOLPRO2024.1] 2024/01/28 19:53 werner [Density-based basis set correction] 2024/01/28 19:37 werner [New features of MOLPRO2024.1] 2024/01/28 19:33 werner [New features of MOLPRO2024.1] 2024/01/28 19:29 werner [New features of MOLPRO2024.1] 2024/01/28 19:26 werner [New features of MOLPRO2023.1] 2024/01/08 13:24 external edit2023/10/12 08:35 doll [GUI gmolpro version 2.2.0] 2023/10/12 08:32 doll [Bug fixes in NEVPT2] 2023/10/05 12:56 peterk [New features of MOLPRO2023.1] 2023/09/11 14:16 werner [The CISPT2 method] 2023/09/11 14:15 werner [Bug fixes in NEVPT2] 2023/09/11 14:08 werner [σ-functionals and RPA calculations with RIRPA code] 2023/08/21 09:32 rmata [Nuclear-electronic orbital (NEO) methods] 2023/08/21 09:32 rmata [Nuclear-electronic orbital (NEO) methods] 2023/08/21 09:31 rmata [Nuclear-electronic orbital (NEO) methods] 2023/08/21 09:30 rmata [Nuclear-electronic orbital (NEO) methods] 2023/08/21 09:29 rmata 2023/08/21 09:28 rmata Addition of NEO methods2023/08/13 20:36 chemieegortrushi [Unrestricted coupled cluster] 2023/08/13 20:35 chemieegortrushi σ-functionals (RIRPA program) in recent changes2023/08/06 15:18 may typo2023/07/31 15:45 hesselmann [DFT Grids] 2023/07/31 15:14 hesselmann [Treatment of core correlation in PNO methods] 2023/07/31 10:53 werner [Binaries for calculations on multiple nodes] 2023/07/31 10:53 werner [Binaries for calculations on multiple nodes] 2023/07/31 10:52 werner [Binaries for calculations on multiple nodes] 2023/07/31 10:43 werner [Geometry optimization] 2023/07/31 10:42 werner [Binaries for calculations on multiple nodes] 2023/07/31 10:41 werner [Binaries for calculations on multiple nodes] 2023/07/31 10:40 werner [Binaries for calculations on multiple nodes] 2023/07/31 10:37 werner [New features of MOLPRO2023.1] 2023/07/31 10:34 werner [Treatment of core correlation in PNO methods] 2023/07/31 10:34 werner [Treatment of core correlation in PNO methods] 2023/07/31 10:34 werner [Treatment of core correlation in PNO methods] 2023/07/31 10:31 werner [Geometry optimization] 2023/07/31 10:31 werner [Unrestricted coupled cluster] 2023/07/31 10:29 werner [Geometry optimization] Go—recent_changes [2021/06/02 07:56] – [Recent changes] werner