Hi,
I am using DMol3 to calculate the charges of Cu2(BTC)4 complex (Dicopper Tetrabenzenetricarboxylate). The first system has 0 net charges. The second system has -1 net charges because one copper(II) is reduced to copper(I). I am confused about three things.
1. When I build the system, how can I specify copper(I) and copper(II)? It seems that I can only define the atom as copper. And I can also define the total charges so that one system has 0 net charges and the other has -1 charges.
2. Is the population analysis in DMol3 the right way to calculate the charges on each atom? I am only familiar with ESP charges.
3. I did a geometry optimization and the population analysis for the complex. In the system of 0 net charges, both coppers have around 0.8 charges. In the system of -1 net charges, both coppers have around 0.6 charges. But in the expected results, both copper should have around 2 charges in the system of 0 net charges. and one copper has around 2 charges and the other copper has around 1 charges in the other system.
Could someone give me some suggestion? The system is not periodic. And I chose PW91/DNP for the calculation in median accuracy.
I am using DMol3 to calculate the charges of Cu2(BTC)4 complex (Dicopper Tetrabenzenetricarboxylate). The first system has 0 net charges. The second system has -1 net charges because one copper(II) is reduced to copper(I). I am confused about three things.
1. When I build the system, how can I specify copper(I) and copper(II)? It seems that I can only define the atom as copper. And I can also define the total charges so that one system has 0 net charges and the other has -1 charges.
2. Is the population analysis in DMol3 the right way to calculate the charges on each atom? I am only familiar with ESP charges.
3. I did a geometry optimization and the population analysis for the complex. In the system of 0 net charges, both coppers have around 0.8 charges. In the system of -1 net charges, both coppers have around 0.6 charges. But in the expected results, both copper should have around 2 charges in the system of 0 net charges. and one copper has around 2 charges and the other copper has around 1 charges in the other system.
Could someone give me some suggestion? The system is not periodic. And I chose PW91/DNP for the calculation in median accuracy.
