UT theoretical chemistry code forum

[quote="graeme"]The multiple code has not been hooked up an tested in a long time. At this point, we do not support the calculation of multiples in the Bader volumes.[/quote] Thanks for your reply. Is there any alternative way to calculate the dipole moment at each site now? If it is there...

Dear Sir To calculate the dipole moment in each bader's volume, I uncommented the line "IF (opts%dipole_flag) CALL multipole()" in main.f90. Then I tried to compile the source code including the multipole_mode.f90 in the Makefile. I used ifort compiler for this. I could compile the code if...