标题: NEVPT2 参考CI不收敛 [打印本页] 作者Author: VICKTOR2015 时间: 2018-9-4 09:49 标题: NEVPT2 参考CI不收敛 我计算NEVPT2，结果文件提示：
Molecular orbitals read from record 2152.2 Type=MCSCF/CANONICAL
Coulomb and exchange operators available. No transformation done.
TOO MANY P-SPACE CONFIGURATIONS FOR THRESHOLD 0.50 THRESHOLD WILL BE REDUCED TO 0.38
TOO MANY P-SPACE CONFIGURATIONS FOR THRESHOLD 0.38 THRESHOLD WILL BE REDUCED TO 0.28
TOO MANY P-SPACE CONFIGURATIONS FOR THRESHOLD 0.28 THRESHOLD WILL BE REDUCED TO 0.21
Number of p-space configurations: 161
NO CONVERGENCE IN REFERENCE CI AFTER 50 ITERATIONS. DEMAX= 0.19D-08 VRMAX= 0.15D-08
PLEASE INCREASE MAXITI AND RETRY!
请问我是不是应该调整thrvar这个关键词的阈值呢还是其他什么关键词的阈值呢？
谢谢！