https://www.molpro.net/manual/ 2026-04-29T13:04:51+00:00 https://www.molpro.net/manual/ https://www.molpro.net/manual/lib/exe/fetch.php?media=logo.png text/html 2025-10-27T06:52:54+00:00 werner (werner@undisclosed.example.com) https://www.molpro.net/manual/doku.php?id=program_control&rev=1761547974&do=diff Program control Starting a job (***) The first card of each input should be: ***,text where text is arbitrary. If file 1 is restarted, text must always be the same. The effect of this card is to reset all program counters, etc. If the *** card is omitted, $r_1,r_2,r_3,r_4,\ldots$$r_i$$r_i$$r_i$$nr$$r_i=0$$r_i$$n$$|n|$$n=1$$n \lt 0$$\{$$_2$$>0$$\gt 0$$\gt$$=0$$\Delta^4$$n$$R^2$$\hat L_x$$\hat L_y$$\hat L_z$$\frac{1}{2} (\hat L_x \hat L_y+\hat L_y \hat L_x)$$_2$ text/html 2025-10-25T07:22:46+00:00 werner (werner@undisclosed.example.com) https://www.molpro.net/manual/doku.php?id=recent_changes&rev=1761376966&do=diff Recent changes Several well parallelized new methods have been implemented in Molpro. A review of recent developments in Molpro can be found in J. Chem. Phys. 152, 144107 (2020). We recommend always to use the most recent version, since developments are ongoing and problems reported by users are always fixed as quickly as possible. In particular, before reporting bugs, please check if these still occur in the latest version.$10^{-8}$$10^{-9}$$10^{-6}$$10^{-7}$$_x$$_y$$_z$$C_6$$C_8$$C_{10}$$_{\… text/html 2025-10-25T07:14:36+00:00 werner (werner@undisclosed.example.com) https://www.molpro.net/manual/doku.php?id=local_correlation_methods_with_pair_natural_orbitals_pnos&rev=1761376476&do=diff Local correlation methods with pair natural orbitals (PNOs) In this page single-reference local correlation methods using pair natural orbitals (PNOs) are described. This program is entirely distinct from the older PAO-based methods. It is designed for parallel execution both on one node and across multiple nodes. By default, the program store some data in distributed memory, which means more memory is required than in other programs. The memory required per CPU core for these distributed data … text/html 2025-10-21T19:13:15+00:00 may (may@undisclosed.example.com) https://www.molpro.net/manual/doku.php?image=dockerfile.lp156.txt&ns=0&rev=1761073995&tab_details=history&media_do=diff&do=media <img src="https://www.molpro.net/manual/lib/images/fileicons/svg/txt.svg" alt="dockerfile.lp156.txt" loading="lazy" width="500" height="500" /> text/html 2025-10-21T19:13:04+00:00 may (may@undisclosed.example.com) https://www.molpro.net/manual/doku.php?id=installation_guide&rev=1761073984&do=diff Installation guide Molpro is distributed to licensees on a self-service basis using the world-wide web. Those entitled to the code should obtain it from <https://www.molpro.net/download> supplying the username and password given to them. The web pages contain links to the binaries and source code, although not everyone is entitled to source code, and binaries are not available for every platform. text/html 2025-10-21T19:11:17+00:00 may (may@undisclosed.example.com) https://www.molpro.net/manual/doku.php?image=dockerfile.lp160.txt&ns=0&rev=1761073877&tab_details=history&media_do=diff&do=media <img src="https://www.molpro.net/manual/lib/images/fileicons/svg/txt.svg" alt="dockerfile.lp160.txt" loading="lazy" width="500" height="500" /> text/html 2025-10-14T08:54:13+00:00 werner (werner@undisclosed.example.com) https://www.molpro.net/manual/doku.php?id=quickstart&rev=1760432053&do=diff Quickstart The intention of this quickstart section is to get you started quickly. Most input is explained using simple examples. Default values are used as much as possible to make the inputs very simple. Naturally, this is by no means an exhaustive description of Molpro. A more systematic and complete explanation of all features of Molpro can be found in the later sections of the manual. We strongly recommend that you read the introductory chapters of the reference manual once you have gained… text/html 2025-08-01T09:00:21+00:00 may (may@undisclosed.example.com) https://www.molpro.net/manual/doku.php?image=dockerfile.ubuntu24.04.txt&ns=0&rev=1754038821&tab_details=history&media_do=diff&do=media <img src="https://www.molpro.net/manual/lib/images/fileicons/svg/txt.svg" alt="dockerfile.ubuntu24.04.txt" loading="lazy" width="500" height="500" /> text/html 2025-08-01T08:57:54+00:00 may (may@undisclosed.example.com) https://www.molpro.net/manual/doku.php?image=0%3Adockerfile.ubuntu24.04.txt&ns=0&rev=1754038674&tab_details=history&media_do=diff&do=media <img src="https://www.molpro.net/manual/lib/images/fileicons/svg/txt.svg" alt="dockerfile.ubuntu24.04.txt" loading="lazy" width="500" height="500" /> text/html 2025-07-22T14:44:36+00:00 may (may@undisclosed.example.com) https://www.molpro.net/manual/doku.php?image=dockerfile.ubuntu22.04.txt&ns=0&rev=1753195476&tab_details=history&media_do=diff&do=media <img src="https://www.molpro.net/manual/lib/images/fileicons/svg/txt.svg" alt="dockerfile.ubuntu22.04.txt" loading="lazy" width="500" height="500" /> text/html 2025-07-22T14:44:29+00:00 may (may@undisclosed.example.com) https://www.molpro.net/manual/doku.php?image=dockerfile.lp154.txt&ns=0&rev=1753195469&tab_details=history&media_do=diff&do=media <img src="https://www.molpro.net/manual/lib/images/fileicons/svg/txt.svg" alt="dockerfile.lp154.txt" loading="lazy" width="500" height="500" /> text/html 2025-07-22T14:44:22+00:00 may (may@undisclosed.example.com) https://www.molpro.net/manual/doku.php?image=dockerfile.fc36.txt&ns=0&rev=1753195462&tab_details=history&media_do=diff&do=media <img src="https://www.molpro.net/manual/lib/images/fileicons/svg/txt.svg" alt="dockerfile.fc36.txt" loading="lazy" width="500" height="500" /> text/html 2025-07-22T14:27:52+00:00 may (may@undisclosed.example.com) https://www.molpro.net/manual/doku.php?image=dockerfile.fc42.txt&ns=0&rev=1753194472&tab_details=history&media_do=diff&do=media <img src="https://www.molpro.net/manual/lib/images/fileicons/svg/txt.svg" alt="dockerfile.fc42.txt" loading="lazy" width="500" height="500" /> text/html 2025-07-21T12:13:13+00:00 chemieegortrushi (chemieegortrushi@undisclosed.example.com) https://www.molpro.net/manual/doku.php?image=uscrpa_bef.png&ns=0&rev=1753099993&tab_details=history&media_do=diff&do=media <img src="https://www.molpro.net/manual/lib/exe/fetch.php?w=500&amp;h=500&amp;tok=e5b4c6&amp;media=uscrpa_bef.png" alt="uscrpa_bef.png" loading="lazy" width="500" height="500" /> text/html 2025-07-21T12:13:09+00:00 chemieegortrushi (chemieegortrushi@undisclosed.example.com) https://www.molpro.net/manual/doku.php?image=scrpa_co.png&ns=0&rev=1753099989&tab_details=history&media_do=diff&do=media <img src="https://www.molpro.net/manual/lib/exe/fetch.php?w=500&amp;h=500&amp;tok=1f8efb&amp;media=scrpa_co.png" alt="scrpa_co.png" loading="lazy" width="500" height="500" /> text/html 2025-07-21T12:12:58+00:00 chemieegortrushi (chemieegortrushi@undisclosed.example.com) https://www.molpro.net/manual/doku.php?image=0%3Auscexx_bef.png&ns=0&rev=1753099978&tab_details=history&media_do=diff&do=media <img src="https://www.molpro.net/manual/lib/exe/fetch.php?w=500&amp;h=500&amp;tok=39a211&amp;media=0:uscexx_bef.png" alt="uscexx_bef.png" loading="lazy" width="500" height="500" /> text/html 2025-07-21T12:12:46+00:00 chemieegortrushi (chemieegortrushi@undisclosed.example.com) https://www.molpro.net/manual/doku.php?image=0%3Auscrpa_li.png&ns=0&rev=1753099966&tab_details=history&media_do=diff&do=media <img src="https://www.molpro.net/manual/lib/exe/fetch.php?w=500&amp;h=500&amp;tok=20629f&amp;media=0:uscrpa_li.png" alt="uscrpa_li.png" loading="lazy" width="500" height="500" /> text/html 2025-07-21T12:12:41+00:00 chemieegortrushi (chemieegortrushi@undisclosed.example.com) https://www.molpro.net/manual/doku.php?image=examples.png&ns=0&rev=1753099961&tab_details=history&media_do=diff&do=media <img src="https://www.molpro.net/manual/lib/exe/fetch.php?w=500&amp;h=500&amp;tok=f47d1e&amp;media=examples.png" alt="examples.png" loading="lazy" width="500" height="500" /> text/html 2025-07-21T12:06:18+00:00 chemieegortrushi (chemieegortrushi@undisclosed.example.com) https://www.molpro.net/manual/doku.php?image=scrpa_h2.png&ns=0&rev=1753099578&tab_details=history&media_do=diff&do=media <img src="https://www.molpro.net/manual/lib/exe/fetch.php?w=500&amp;h=500&amp;tok=27decb&amp;media=scrpa_h2.png" alt="scrpa_h2.png" loading="lazy" width="500" height="500" /> text/html 2025-07-21T12:06:07+00:00 chemieegortrushi (chemieegortrushi@undisclosed.example.com) https://www.molpro.net/manual/doku.php?image=uscrpa_li.png&ns=0&rev=1753099567&tab_details=history&media_do=diff&do=media <img src="https://www.molpro.net/manual/lib/exe/fetch.php?w=500&amp;h=500&amp;tok=7278f7&amp;media=uscrpa_li.png" alt="uscrpa_li.png" loading="lazy" width="500" height="500" />