From owner-chemistry@ccl.net Wed Jul 12 04:17:00 2023 From: "Poonam Parkar poonamparkar72++gmail.com" To: CCL Subject: CCL: Query regarding CHK file Message-Id: <-54963-230712041503-720-AreCK9YjsV+Rt9KGX3AzSg-,-server.ccl.net> X-Original-From: "Poonam Parkar" Date: Wed, 12 Jul 2023 04:14:55 -0400 Sent to CCL by: "Poonam Parkar" [poonamparkar72::gmail.com] How to generate .chk file using orca software. Poonam, poonamparkar72 * gmail.com From owner-chemistry@ccl.net Wed Jul 12 15:50:00 2023 From: "Tian Lu sobereva(-)sina.com" To: CCL Subject: CCL:G: Query regarding CHK file Message-Id: <-54964-230712154857-8709-isKrx7fh1VmCsSOlFYwKpA]*[server.ccl.net> X-Original-From: "Tian Lu" Date: Wed, 12 Jul 2023 15:48:55 -0400 Sent to CCL by: "Tian Lu" [sobereva^^^sina.com] Dear Poonam, You can first use the orca_2mkl utility in ORCA to convert .gbw produced by ORCA to .molden file, and then load the .molden file into Multiwfn (http://sobereva.com/multiwfn), enter subfunction 2 of main function 100, you will find an option to export .fch file, select it. Then you can use the unfchk utility in Gaussian to further convert it to .chk. Also, Multiwfn provides a script to automatically perform the aforementioned steps, namely "examples\scripts\gbw2chk.sh" in Multiwfn package. If ORCA, Multiwfn and Gaussian have been properly installed on your machine, after executing the script, all .gbw files in current folder will be converted to .chk files with the same name. -------------------------------- Best regards, Dr. Tian Lu Beijing Kein Research Center for Natural Sciences, Beijing, P. R. China ----- Original Message ----- > From: "Poonam Parkar poonamparkar72++gmail.com" To: "Lu, Tian " Subject: CCL: Query regarding CHK file Date: 2023-07-12 18:11 Sent to CCL by: "Poonam Parkar" [poonamparkar72::gmail.com] How to generate .chk file using orca software. Poonam, poonamparkar72.:.gmail.com