[molpro-user]How to print the Hessian matrix?
张士扬
zhangshiyang04 at mails.tsinghua.edu.cn
Sun Dec 17 11:26:26 GMT 2006
Dear all users,
Is there any way to print the Hessian matrix? We know the OPTG and FREQUENCIES have their own options "print,..." to gain this goal, but how to deal with it when we use the command HESSIAN only. I found in the out.file that all matrix have been saved in 5300.2. How can I print these elements in .txt format. The following is my input file,
***,CH3O
geometry={
nosym;
F
C F R0
H1 C R1 F A1
H2 C R1 F A1 H1 120
H3 C R1 F A1 H1 -120
}
basis=sto-3g
R0=2.8
R1=2.2
A1=110
hf
hessian
---
Thanks very much for your help
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