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| Both sides previous revision Previous revision Next revision | Previous revision | ||
| recent_changes [2024/01/28 20:26] – [Internally Contracted Multireference Theory] koehn | recent_changes [2024/02/08 13:18] (current) – 2.x.x becomes 2.3.0 doll | ||
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| Unfortunately this has been wrong (usually too small) for pseudo-potential calculations. This bug has been fixed. | Unfortunately this has been wrong (usually too small) for pseudo-potential calculations. This bug has been fixed. | ||
| - | ==== DFT funktional | + | |
| + | |||
| + | ==== DFT functional | ||
| Many alias names for functionals computed with libxc have been added. These are compatible with those used in the D4 program. | Many alias names for functionals computed with libxc have been added. These are compatible with those used in the D4 program. | ||
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| New variables EMP2F12_PNO and EMP2F12_OSV are set for MP2-F12 energies computed with PNO or PAO/OSV projector, respectively. This happens in calculations with option projector=PAO or projector=MIXED. | New variables EMP2F12_PNO and EMP2F12_OSV are set for MP2-F12 energies computed with PNO or PAO/OSV projector, respectively. This happens in calculations with option projector=PAO or projector=MIXED. | ||
| + | |||
| + | ==== Nuclear-electronic orbital (NEO) methods ==== | ||
| + | |||
| + | A new automated procedure for the optimisation of quantum nuclei positions has been introduced (adaptive-NEO). The latter works by updating the nuclei position (meaning the nuclear basis centers, together with the respective electronic basis functions) to the nuclear orbital centroids during the SCF cycles. See [[nuclear-electronic_orbital_method# | ||
| ==== Basis set short names ==== | ==== Basis set short names ==== | ||
| The short names [awc]vnz-dk (n=d,t,q,5) now refer to the [aug]-cc-p[wC]V(n+d)Z-DK sets for second-row elements Al-Cl. To avoid using the +d sets (not recommended!) use the full basis set name. | The short names [awc]vnz-dk (n=d,t,q,5) now refer to the [aug]-cc-p[wC]V(n+d)Z-DK sets for second-row elements Al-Cl. To avoid using the +d sets (not recommended!) use the full basis set name. | ||
| + | ===== GUI gmolpro 2.3.0 ===== | ||
| + | Version 2.3.0 is bundled with Molpro 2024.1 . | ||
| + | |||
| + | There is now a switch " | ||
| + | in the builder and viewer window to deal with those Mac's which have retina screens. | ||
| + | It switches from a normal display (retina factor 1) | ||
| + | to a display with doubled number of pixels in both directions (retina factor 2). | ||
| + | When this factor is changed, then it gets auto-saved in a configuration file $HOME/ | ||
| + | If necessary, this configuration file can be edited and retina factors different from 1 or 2 may be used. | ||
| + | |||
| + | LIBGL_ALWAYS_SOFTWARE is set to be true. This avoids a crash on some Linux distributions, | ||
| + | in the Mesa library. | ||
| + | |||
| + | |||
| ===== New features of MOLPRO2023.1 ===== | ===== New features of MOLPRO2023.1 ===== | ||
| Molpro 2023.2 is a bug-fix release with the same features as Molpro 2023.1 | Molpro 2023.2 is a bug-fix release with the same features as Molpro 2023.1 | ||