Controlling multi within CPMCSCF
Nathan DeYonker
nate at hartree.ccqc.uga.edu
Tue Nov 4 15:39:21 GMT 2003
When doing SA-CPMCSCF, is there any way to pass arguments to the multi
inside of the module? I want to slightly increase the maximum number of
iterations, as convergence is very close.
Here's my input:
***, boh
file,2,box1sdzpbent.wfu
print orbitals,basis
hb=1.17336973,bo=1.22979563,hbo=178.42245827
geometry={nosym;angstrom
h
b,h,hb
o,b,bo,h,hbo}
basis=dzp
rhf;wf,14,1,0;
multi;config;core,2;wf,14,1,0;noextra;expec2,lzz
multi;config;closed,2;wf,14,1,0;state,5;noextra;expec2,lzz
CPMCSCF;GRAD,STATE=1.1
optg;
CPMCSCF;GRAD,STATE=1.1,hess
frequencies;print,low;print,imaginary;
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Nathan DeYonker | phone: 706 542-2067
Ctr. for Comp. Quantum Chem. | fax: 706 542-0406
University of Georgia | e-mail: nate at ccqc.uga.edu
Athens, GA 30602-2556 | http://zopyros.ccqc.uga.edu
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