zorkzou
commented
8 months ago Hi Madushanka,
Thank you for reporting this bug. The reason is that Psi4's Molden file with Cartesian functions was not supported. Please download and use the latest version 5.1.1 of m2a.
Best regards, Wenli
On Tue, Mar 5, 2024 at 9:13 AM Madushanka Manathunga < @.***> wrote:
Hello, I am trying to convert a psi4-generated .molden file into .wfn format. The .molden is from a simple calculation (water, B3LYP/cc-pVTZ level of theory). I have attached my file below. When I run the Check WFN file on the command line, I see the following failure.
Reading basis functions... Computing the overlap matrix... Computing the integrated number of electrons...
Sum of MO Occupancies = 10.0000000000 Analytically integrated number of electrons = 10.5857671168 Difference = 0.5857671168 Difference per atom = 0.1952557056 Warning! Normalization check failed.
Can you please help me to figure out whats happening here? Thank you! wat.molden.tar.gz https://github.com/zorkzou/Molden2AIM/files/14489011/wat.molden.tar.gz
— Reply to this email directly, view it on GitHub https://github.com/zorkzou/Molden2AIM/issues/17, or unsubscribe https://github.com/notifications/unsubscribe-auth/ADRIFB6YKODJKC64VQP5ZXDYWUL5PAVCNFSM6AAAAABEGG6NP2VHI2DSMVQWIX3LMV43ASLTON2WKOZSGE3DQMBYGAZDONQ . You are receiving this because you are subscribed to this thread.Message ID: @.***>
Hello, I am trying to convert a psi4-generated .molden file into .wfn format. The .molden is from a simple calculation (water, B3LYP/cc-pVTZ level of theory). I have attached my file below. When I run the Check WFN file on the command line, I see the following failure.
Can you please help me to figure out whats happening here? Thank you! wat.molden.tar.gz