Vitor Hideyoshi
926ffc5c6b
This commit temporarily uses Gaussian Heassian for step calculations, fixes fchk file reading, fixes step calculation, fixes log file and geoms formation. Also this commit adds type hinting to improve and facilitate the program development.
22 lines
279 B
Plaintext
22 lines
279 B
Plaintext
# diceplayer
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maxcyc = 3
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opt = no
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nprocs = 4
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qmprog = g16
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lps = no
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ghosts = no
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altsteps = 20000
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# dice
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ncores = 3
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nmol = 1 50
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dens = 0.75
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nstep = 4000 6000
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isave = 1000
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ljname = phb.ljc
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outname = phb
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randominit = first
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# Gaussian
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level = MP2/aug-cc-pVDZ
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keywords = freq=intmodes |