finished by error termination in CP-SCF
Calling Command: cpscf H2O.cpscf.tmp
[file tools/qcmsg.cpp, line 432]:
.... aborting the run
然后用gdb的话也没看出什么有用的信息。请问该怎么解决这个问题？
公式为 sum_j {2*(ia|jj)-(ij|aj)} // i j are indices of occupied MO; a is the index of virtual MO
伪码如下：
1 f=fopen(PertInp,"wb");
2 Loop over batches of the Integral list (pq|rs) //pqrs are indices of artbitrary MO
for (i=all occ MO; i++) //i is the index of occupied MO
for(a=all vir MO; a++) //a is the index of virtual MO
temp1=0.0, temp2=0.0, P(a,i)=0.0; // the data structure of P is self-defined.
for(j=all occ MO; j++ ) //j is the index of occupied MO
if[integral type == (ia|jj) && r==s==j]
temp1+=integral_value*2.0
if[integral type == (ij|aj) && q==s==j]
temp2-=x
P(a,i)+=temp1+temp2;
fwrite(&P(a,i),f);