[molpro-user] one electron and two electron integrals
吕双江
shjlv at dicp.ac.cn
Thu Jan 14 01:11:42 GMT 2010
I am an user of Molpro from Dalian, I am using Molpro 06 to get the one electron and two electron integrals of some systems.
For example, When we calculate the Hydrogen molecular with the number of atomic basis function N(assume), then we have M*(M+1)/2 two electron integrals, with M=N*(N+1)/2. I am puzzled how can I do to get all the two electron integrals? And I also want to get the dipole moment integrals: for example, all the matrix element of x,y,z in the atomic basis functions.
I am looking forward to hear from you.
Shj Lv
State Key Laboratory of Molecular Reaction Dynamics
Dalian Institute of Chemical Physics (DICP)
Chinese Academy of Sciences (CAS)
457 Zhongshan Road,Dalian 116023,
Liaoning,P. R. China
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